PubChemLite - 2-{[4-allyl-5-(1h-1,2,3-benzotriazol-1-ylmethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-[2-(trifluoromethyl)phenyl]acetamide (C21H18F3N7OS)

Structural Information

Molecular Formula

SMILES

C=CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C(F)(F)F)CN3C4=CC=CC=C4N=N3

InChI

InChI=1S/C21H18F3N7OS/c1-2-11-30-18(12-31-17-10-6-5-9-16(17)26-29-31)27-28-20(30)33-13-19(32)25-15-8-4-3-7-14(15)21(22,23)24/h2-10H,1,11-13H2,(H,25,32)

InChIKey

VZYKOKHNHPYLNI-UHFFFAOYSA-N

Compound name

2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]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]+	474.13185	207.8
[M+Na]+	496.11379	218.9
[M-H]-	472.11729	209.2
[M+NH4]+	491.15839	213.1
[M+K]+	512.08773	209.9
[M+H-H2O]+	456.12183	195.3
[M+HCOO]-	518.12277	217.3
[M+CH3COO]-	532.13842	214.8
[M+Na-2H]-	494.09924	206.3
[M]+	473.12402	211.0
[M]-	473.12512	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.13185

207.8

[M+Na]+

496.11379

218.9

[M-H]-

472.11729

209.2

[M+NH4]+

491.15839

213.1

[M+K]+

512.08773

209.9

[M+H-H2O]+

456.12183

195.3

[M+HCOO]-

518.12277

217.3

[M+CH3COO]-

532.13842

214.8

[M+Na-2H]-

494.09924

206.3

[M]+

473.12402

211.0

[M]-

473.12512

211.0

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

2-{[4-allyl-5-(1h-1,2,3-benzotriazol-1-ylmethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-[2-(trifluoromethyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe