PubChemLite - 4-pentynamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]- (C24H24Cl2N6O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NC(=O)CCC#C)Cl)Cl

InChI

InChI=1S/C24H24Cl2N6O2S/c1-5-6-7-21(33)27-16-9-10-19(17(25)13-16)28-22(34)14-35-23-29-30-31-32(23)20-11-8-15(12-18(20)26)24(2,3)4/h1,8-13H,6-7,14H2,2-4H3,(H,27,33)(H,28,34)

InChIKey

PCXULWJXJJWSSR-UHFFFAOYSA-N

Compound name

N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]pent-4-ynamide

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]+	531.11311	227.4
[M+Na]+	553.09505	236.0
[M-H]-	529.09855	228.7
[M+NH4]+	548.13965	229.9
[M+K]+	569.06899	227.4
[M+H-H2O]+	513.10309	211.0
[M+HCOO]-	575.10403	225.1
[M+CH3COO]-	589.11968	246.5
[M+Na-2H]-	551.08050	222.1
[M]+	530.10528	227.6
[M]-	530.10638	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.11311

227.4

[M+Na]+

553.09505

236.0

[M-H]-

529.09855

228.7

[M+NH4]+

548.13965

229.9

[M+K]+

569.06899

227.4

[M+H-H2O]+

513.10309

211.0

[M+HCOO]-

575.10403

225.1

[M+CH3COO]-

589.11968

246.5

[M+Na-2H]-

551.08050

222.1

[M]+

530.10528

227.6

[M]-

530.10638

227.6

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

4-pentynamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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