CID 3866626

539809-53-5

Structural Information

Molecular Formula
C24H18F3N7OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3C(F)(F)F)CN4C5=CC=CC=C5N=N4
InChI
InChI=1S/C24H18F3N7OS/c25-24(26,27)17-10-4-5-11-18(17)28-22(35)15-36-23-31-30-21(34(23)16-8-2-1-3-9-16)14-33-20-13-7-6-12-19(20)29-32-33/h1-13H,14-15H2,(H,28,35)
InChIKey
XITAUCLQZUUSPB-UHFFFAOYSA-N
Compound name
2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-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

509.12457 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.13185 213.6
[M+Na]+ 532.11379 224.4
[M-H]- 508.11729 218.2
[M+NH4]+ 527.15839 216.9
[M+K]+ 548.08773 214.8
[M+H-H2O]+ 492.12183 200.3
[M+HCOO]- 554.12277 223.2
[M+CH3COO]- 568.13842 220.3
[M+Na-2H]- 530.09924 213.3
[M]+ 509.12402 216.0
[M]- 509.12512 216.0
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.