2-{[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-isopropyl-n-phenylacetamide (C28H30N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C(=NN=C2SCC(=O)N(C3=CC=CC=C3)C(C)C)COC4=CC=CC=C4)C

InChI

InChI=1S/C28H30N4O2S/c1-20(2)31(23-11-7-5-8-12-23)27(33)19-35-28-30-29-26(18-34-24-13-9-6-10-14-24)32(28)25-16-15-21(3)17-22(25)4/h5-17,20H,18-19H2,1-4H3

InChIKey

AQAJRINSYSGMOV-UHFFFAOYSA-N

Compound name

2-[[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

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]+	487.216226	219.7
[M+Na]+	509.198168	225.2
[M-H]-	485.201674	229.9
[M+NH4]+	504.242773	225.1
[M+K]+	525.172108	219.0
[M+H-H2O]+	469.206210	207.6
[M+HCOO]-	531.207151	233.9
[M+CH3COO]-	545.222801	227.0
[M+Na-2H]-	507.183616	215.7
[M]+	486.20840142	225.7
[M]-	486.20949858	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.216226

219.7

[M+Na]+

509.198168

225.2

[M-H]-

485.201674

229.9

[M+NH4]+

504.242773

225.1

[M+K]+

525.172108

219.0

[M+H-H2O]+

469.206210

207.6

[M+HCOO]-

531.207151

233.9

[M+CH3COO]-

545.222801

227.0

[M+Na-2H]-

507.183616

215.7

[M]+

486.20840142

225.7

[M]-

486.20949858

225.7

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

2-{[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-isopropyl-n-phenylacetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe