PubChemLite - 2-[1-(2-chloro-4-methyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(1h-tetrazol-5-yl)phenyl]acetamide (C17H13Cl2N9OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=NNN=N4)Cl)Cl

InChI

InChI=1S/C17H13Cl2N9OS/c1-9-2-5-14(12(19)6-9)28-17(23-26-27-28)30-8-15(29)20-13-4-3-10(7-11(13)18)16-21-24-25-22-16/h2-7H,8H2,1H3,(H,20,29)(H,21,22,24,25)

InChIKey

CPOKKZPOYHEQLL-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(2H-tetrazol-5-yl)phenyl]acetamide

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]+	462.04138	195.7
[M+Na]+	484.02332	208.4
[M-H]-	460.02682	199.5
[M+NH4]+	479.06792	198.6
[M+K]+	499.99726	199.2
[M+H-H2O]+	444.03136	184.3
[M+HCOO]-	506.03230	198.5
[M+CH3COO]-	520.04795	203.2
[M+Na-2H]-	482.00877	193.7
[M]+	461.03355	201.8
[M]-	461.03465	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.04138

195.7

[M+Na]+

484.02332

208.4

[M-H]-

460.02682

199.5

[M+NH4]+

479.06792

198.6

[M+K]+

499.99726

199.2

[M+H-H2O]+

444.03136

184.3

[M+HCOO]-

506.03230

198.5

[M+CH3COO]-

520.04795

203.2

[M+Na-2H]-

482.00877

193.7

[M]+

461.03355

201.8

[M]-

461.03465

201.8

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

2-[1-(2-chloro-4-methyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(1h-tetrazol-5-yl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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