CID 3512021

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

Molecular Formula
C21H18F3N7OS
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.12457 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.13185 199.3
[M+Na]+ 496.11379 208.6
[M+NH4]+ 491.15839 201.3
[M+K]+ 512.08773 205.2
[M-H]- 472.11729 197.0
[M+Na-2H]- 494.09924 203.8
[M]+ 473.12402 199.9
[M]- 473.12512 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.