CID 1051909

N-(3,4-difluorophenyl)-2-[(4,5-diphenyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetamide

Structural Information

Molecular Formula
C22H16F2N4OS
SMILES
C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC(=C(C=C4)F)F
InChI
InChI=1S/C22H16F2N4OS/c23-18-12-11-16(13-19(18)24)25-20(29)14-30-22-27-26-21(15-7-3-1-4-8-15)28(22)17-9-5-2-6-10-17/h1-13H,14H2,(H,25,29)
InChIKey
QETQSBCAKPICAE-UHFFFAOYSA-N
Compound name
N-(3,4-difluorophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.1013 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10858 196.4
[M+Na]+ 445.09052 205.6
[M-H]- 421.09402 203.4
[M+NH4]+ 440.13512 204.1
[M+K]+ 461.06446 196.6
[M+H-H2O]+ 405.09856 183.5
[M+HCOO]- 467.09950 211.0
[M+CH3COO]- 481.11515 205.0
[M+Na-2H]- 443.07597 195.4
[M]+ 422.10075 196.7
[M]- 422.10185 196.7
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.