N-(4-bromo-2-methylphenyl)-2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide (C24H20BrClN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)Br)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OC

InChI

InChI=1S/C24H20BrClN4O2S/c1-15-13-17(25)5-12-21(15)27-22(31)14-33-24-29-28-23(16-3-10-20(32-2)11-4-16)30(24)19-8-6-18(26)7-9-19/h3-13H,14H2,1-2H3,(H,27,31)

InChIKey

GEFIBDROMDRVRB-UHFFFAOYSA-N

Compound name

N-(4-bromo-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-(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]+	543.025176	207.8
[M+Na]+	565.007118	220.3
[M-H]-	541.010624	220.0
[M+NH4]+	560.051723	216.7
[M+K]+	580.981058	205.2
[M+H-H2O]+	525.015160	204.6
[M+HCOO]-	587.016101	217.8
[M+CH3COO]-	601.031751	218.5
[M+Na-2H]-	562.992566	207.7
[M]+	542.01735142	233.1
[M]-	542.01844858	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.025176

207.8

[M+Na]+

565.007118

220.3

[M-H]-

541.010624

220.0

[M+NH4]+

560.051723

216.7

[M+K]+

580.981058

205.2

[M+H-H2O]+

525.015160

204.6

[M+HCOO]-

587.016101

217.8

[M+CH3COO]-

601.031751

218.5

[M+Na-2H]-

562.992566

207.7

[M]+

542.01735142

233.1

[M]-

542.01844858

233.1

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

N-(4-bromo-2-methylphenyl)-2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe