PubChemLite - 2-({4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(4-fluorophenyl)acetamide (C24H20BrFN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3Br)SCC(=O)NC4=CC=C(C=C4)F

InChI

InChI=1S/C24H20BrFN4O2S/c1-16-6-12-19(13-7-16)32-14-22-28-29-24(30(22)21-5-3-2-4-20(21)25)33-15-23(31)27-18-10-8-17(26)9-11-18/h2-13H,14-15H2,1H3,(H,27,31)

InChIKey

VSQRNCMYDYPCOW-UHFFFAOYSA-N

Compound name

2-[[4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)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]+	527.05468	206.5
[M+Na]+	549.03662	217.5
[M-H]-	525.04012	217.1
[M+NH4]+	544.08122	214.7
[M+K]+	565.01056	202.9
[M+H-H2O]+	509.04466	202.0
[M+HCOO]-	571.04560	219.9
[M+CH3COO]-	585.06125	216.5
[M+Na-2H]-	547.02207	206.6
[M]+	526.04685	228.5
[M]-	526.04795	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.05468

206.5

[M+Na]+

549.03662

217.5

[M-H]-

525.04012

217.1

[M+NH4]+

544.08122

214.7

[M+K]+

565.01056

202.9

[M+H-H2O]+

509.04466

202.0

[M+HCOO]-

571.04560

219.9

[M+CH3COO]-

585.06125

216.5

[M+Na-2H]-

547.02207

206.6

[M]+

526.04685

228.5

[M]-

526.04795

228.5

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

2-({4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(4-fluorophenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe