CID 3813436

763126-04-1

Structural Information

Molecular Formula
C23H19FN4OS
SMILES
CC1=C(C=C(C=C1)F)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C23H19FN4OS/c1-16-12-13-18(24)14-20(16)25-21(29)15-30-23-27-26-22(17-8-4-2-5-9-17)28(23)19-10-6-3-7-11-19/h2-14H,15H2,1H3,(H,25,29)
InChIKey
HAALMABNKVMRMB-UHFFFAOYSA-N
Compound name
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.12637 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 198.3
[M+Na]+ 441.11559 207.0
[M-H]- 417.11909 206.6
[M+NH4]+ 436.16019 206.3
[M+K]+ 457.08953 198.4
[M+H-H2O]+ 401.12363 186.3
[M+HCOO]- 463.12457 213.7
[M+CH3COO]- 477.14022 207.1
[M+Na-2H]- 439.10104 197.4
[M]+ 418.12582 199.9
[M]- 418.12692 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.