PubChemLite - Cyclohexanecarboxamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]- (C26H30Cl2N6O2S)

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)C4CCCCC4)Cl)Cl

InChI

InChI=1S/C26H30Cl2N6O2S/c1-26(2,3)17-9-12-22(20(28)13-17)34-25(31-32-33-34)37-15-23(35)30-21-11-10-18(14-19(21)27)29-24(36)16-7-5-4-6-8-16/h9-14,16H,4-8,15H2,1-3H3,(H,29,36)(H,30,35)

InChIKey

HOFCTLGXSTWOEI-UHFFFAOYSA-N

Compound name

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

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]+	561.16008	229.8
[M+Na]+	583.14202	234.3
[M-H]-	559.14552	236.5
[M+NH4]+	578.18662	231.8
[M+K]+	599.11596	226.5
[M+H-H2O]+	543.15006	218.8
[M+HCOO]-	605.15100	229.0
[M+CH3COO]-	619.16665	249.7
[M+Na-2H]-	581.12747	225.6
[M]+	560.15225	232.5
[M]-	560.15335	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.16008

229.8

[M+Na]+

583.14202

234.3

[M-H]-

559.14552

236.5

[M+NH4]+

578.18662

231.8

[M+K]+

599.11596

226.5

[M+H-H2O]+

543.15006

218.8

[M+HCOO]-

605.15100

229.0

[M+CH3COO]-

619.16665

249.7

[M+Na-2H]-

581.12747

225.6

[M]+

560.15225

232.5

[M]-

560.15335

232.5

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

Cyclohexanecarboxamide, 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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