PubChemLite - Chembl393816 (C22H17Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C#CCC(=O)O)Cl)Cl

InChI

InChI=1S/C22H17Cl2N5O3S/c23-16-10-13(2-1-3-21(31)32)4-8-18(16)25-20(30)12-33-22-26-27-28-29(22)19-9-7-15(11-17(19)24)14-5-6-14/h4,7-11,14H,3,5-6,12H2,(H,25,30)(H,31,32)

InChIKey

ZOSPYFFFYNDONY-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]but-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]+	502.05018	202.6
[M+Na]+	524.03212	217.4
[M-H]-	500.03562	206.9
[M+NH4]+	519.07672	203.6
[M+K]+	540.00606	204.5
[M+H-H2O]+	484.04016	190.2
[M+HCOO]-	546.04110	203.8
[M+CH3COO]-	560.05675	208.7
[M+Na-2H]-	522.01757	199.2
[M]+	501.04235	205.6
[M]-	501.04345	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.05018

202.6

[M+Na]+

524.03212

217.4

[M-H]-

500.03562

206.9

[M+NH4]+

519.07672

203.6

[M+K]+

540.00606

204.5

[M+H-H2O]+

484.04016

190.2

[M+HCOO]-

546.04110

203.8

[M+CH3COO]-

560.05675

208.7

[M+Na-2H]-

522.01757

199.2

[M]+

501.04235

205.6

[M]-

501.04345

205.6

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

Chembl393816

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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