PubChemLite - Cyclopentanecarboxamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]- (C25H28Cl2N6O2S)

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)C4CCCC4)Cl)Cl

InChI

InChI=1S/C25H28Cl2N6O2S/c1-25(2,3)16-8-11-21(19(27)12-16)33-24(30-31-32-33)36-14-22(34)29-20-10-9-17(13-18(20)26)28-23(35)15-6-4-5-7-15/h8-13,15H,4-7,14H2,1-3H3,(H,28,35)(H,29,34)

InChIKey

UGTHELQLAWTPDU-UHFFFAOYSA-N

Compound name

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

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]+	547.14443	229.1
[M+Na]+	569.12637	234.9
[M-H]-	545.12987	237.2
[M+NH4]+	564.17097	233.8
[M+K]+	585.10031	227.8
[M+H-H2O]+	529.13441	219.1
[M+HCOO]-	591.13535	230.9
[M+CH3COO]-	605.15100	234.6
[M+Na-2H]-	567.11182	223.1
[M]+	546.13660	233.7
[M]-	546.13770	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.14443

229.1

[M+Na]+

569.12637

234.9

[M-H]-

545.12987

237.2

[M+NH4]+

564.17097

233.8

[M+K]+

585.10031

227.8

[M+H-H2O]+

529.13441

219.1

[M+HCOO]-

591.13535

230.9

[M+CH3COO]-

605.15100

234.6

[M+Na-2H]-

567.11182

223.1

[M]+

546.13660

233.7

[M]-

546.13770

233.7

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

Cyclopentanecarboxamide, 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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