PubChemLite - 3-thienylacetamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]- (C25H24Cl2N6O2S2)

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)CC4=CSC=C4)Cl)Cl

InChI

InChI=1S/C25H24Cl2N6O2S2/c1-25(2,3)16-4-7-21(19(27)11-16)33-24(30-31-32-33)37-14-23(35)29-20-6-5-17(12-18(20)26)28-22(34)10-15-8-9-36-13-15/h4-9,11-13H,10,14H2,1-3H3,(H,28,34)(H,29,35)

InChIKey

HNBSBMLBPXVORA-UHFFFAOYSA-N

Compound name

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

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]+	575.08522	230.6
[M+Na]+	597.06716	239.7
[M-H]-	573.07066	239.9
[M+NH4]+	592.11176	235.3
[M+K]+	613.04110	231.3
[M+H-H2O]+	557.07520	222.4
[M+HCOO]-	619.07614	231.9
[M+CH3COO]-	633.09179	237.0
[M+Na-2H]-	595.05261	226.8
[M]+	574.07739	240.0
[M]-	574.07849	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.08522

230.6

[M+Na]+

597.06716

239.7

[M-H]-

573.07066

239.9

[M+NH4]+

592.11176

235.3

[M+K]+

613.04110

231.3

[M+H-H2O]+

557.07520

222.4

[M+HCOO]-

619.07614

231.9

[M+CH3COO]-

633.09179

237.0

[M+Na-2H]-

595.05261

226.8

[M]+

574.07739

240.0

[M]-

574.07849

240.0

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

3-thienylacetamide, 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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