PubChemLite - N-(2-bromo-4,6-difluorophenyl)-2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide (C27H25BrF2N4O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NC4=C(C=C(C=C4Br)F)F

InChI

InChI=1S/C27H25BrF2N4O2S/c1-27(2,3)17-7-5-16(6-8-17)25-32-33-26(34(25)19-9-11-20(36-4)12-10-19)37-15-23(35)31-24-21(28)13-18(29)14-22(24)30/h5-14H,15H2,1-4H3,(H,31,35)

InChIKey

KXZXFLITUYBWCP-UHFFFAOYSA-N

Compound name

N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	587.09224	226.0
[M+Na]+	609.07418	237.3
[M-H]-	585.07768	235.7
[M+NH4]+	604.11878	232.3
[M+K]+	625.04812	222.4
[M+H-H2O]+	569.08222	220.7
[M+HCOO]-	631.08316	235.7
[M+CH3COO]-	645.09881	250.3
[M+Na-2H]-	607.05963	223.6
[M]+	586.08441	248.0
[M]-	586.08551	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.09224

226.0

[M+Na]+

609.07418

237.3

[M-H]-

585.07768

235.7

[M+NH4]+

604.11878

232.3

[M+K]+

625.04812

222.4

[M+H-H2O]+

569.08222

220.7

[M+HCOO]-

631.08316

235.7

[M+CH3COO]-

645.09881

250.3

[M+Na-2H]-

607.05963

223.6

[M]+

586.08441

248.0

[M]-

586.08551

248.0

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

N-(2-bromo-4,6-difluorophenyl)-2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe