PubChemLite - 618432-17-0 (C27H26BrN3O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)C4=CC=C(C=C4)Br

InChI

InChI=1S/C27H26BrN3O2S/c1-27(2,3)20-9-5-19(6-10-20)25-29-30-26(31(25)22-13-15-23(33-4)16-14-22)34-17-24(32)18-7-11-21(28)12-8-18/h5-16H,17H2,1-4H3

InChIKey

QZEAQSQTOJCTQH-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

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]+	536.10018	215.0
[M+Na]+	558.08212	225.9
[M-H]-	534.08562	226.9
[M+NH4]+	553.12672	223.4
[M+K]+	574.05606	212.3
[M+H-H2O]+	518.09016	212.0
[M+HCOO]-	580.09110	226.1
[M+CH3COO]-	594.10675	225.0
[M+Na-2H]-	556.06757	214.3
[M]+	535.09235	238.8
[M]-	535.09345	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.10018

215.0

[M+Na]+

558.08212

225.9

[M-H]-

534.08562

226.9

[M+NH4]+

553.12672

223.4

[M+K]+

574.05606

212.3

[M+H-H2O]+

518.09016

212.0

[M+HCOO]-

580.09110

226.1

[M+CH3COO]-

594.10675

225.0

[M+Na-2H]-

556.06757

214.3

[M]+

535.09235

238.8

[M]-

535.09345

238.8

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

618432-17-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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