PubChemLite - 397276-25-4 (C27H26BrN3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C(C)C)OCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)C4=CC=C(C=C4)Br

InChI

InChI=1S/C27H26BrN3O2S/c1-18(2)23-14-9-19(3)15-25(23)33-16-26-29-30-27(31(26)22-7-5-4-6-8-22)34-17-24(32)20-10-12-21(28)13-11-20/h4-15,18H,16-17H2,1-3H3

InChIKey

ISLKHVSGKLZUMI-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-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	212.8
[M+Na]+	558.08212	223.0
[M-H]-	534.08562	224.4
[M+NH4]+	553.12672	220.9
[M+K]+	574.05606	209.3
[M+H-H2O]+	518.09016	209.4
[M+HCOO]-	580.09110	224.4
[M+CH3COO]-	594.10675	222.6
[M+Na-2H]-	556.06757	210.3
[M]+	535.09235	236.6
[M]-	535.09345	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.10018

212.8

[M+Na]+

558.08212

223.0

[M-H]-

534.08562

224.4

[M+NH4]+

553.12672

220.9

[M+K]+

574.05606

209.3

[M+H-H2O]+

518.09016

209.4

[M+HCOO]-

580.09110

224.4

[M+CH3COO]-

594.10675

222.6

[M+Na-2H]-

556.06757

210.3

[M]+

535.09235

236.6

[M]-

535.09345

236.6

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

397276-25-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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