PubChemLite - 3-butynoic acid, 4-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-2-fluorophenyl]-2,2-dimethyl- (C24H20Cl2FN5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)F)C(=O)O

InChI

InChI=1S/C24H20Cl2FN5O3S/c1-24(2,22(34)35)10-9-14-5-7-17(20(26)21(14)27)28-19(33)12-36-23-29-30-31-32(23)18-8-6-15(11-16(18)25)13-3-4-13/h5-8,11,13H,3-4,12H2,1-2H3,(H,28,33)(H,34,35)

InChIKey

BVAQHSYFNNPUKN-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-fluorophenyl]-2,2-dimethylbut-3-ynoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	548.07208	212.4
[M+Na]+	570.05402	226.6
[M-H]-	546.05752	215.8
[M+NH4]+	565.09862	211.8
[M+K]+	586.02796	214.1
[M+H-H2O]+	530.06206	199.6
[M+HCOO]-	592.06300	210.7
[M+CH3COO]-	606.07865	244.5
[M+Na-2H]-	568.03947	208.1
[M]+	547.06425	215.1
[M]-	547.06535	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.07208

212.4

[M+Na]+

570.05402

226.6

[M-H]-

546.05752

215.8

[M+NH4]+

565.09862

211.8

[M+K]+

586.02796

214.1

[M+H-H2O]+

530.06206

199.6

[M+HCOO]-

592.06300

210.7

[M+CH3COO]-

606.07865

244.5

[M+Na-2H]-

568.03947

208.1

[M]+

547.06425

215.1

[M]-

547.06535

215.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-butynoic acid, 4-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-2-fluorophenyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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