CID 3834449

2-[(5-benzyl-4-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]-n-(3,4-difluorophenyl)acetamide

Structural Information

Molecular Formula
C23H18F2N4OS
SMILES
C1=CC=C(C=C1)CC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC(=C(C=C4)F)F
InChI
InChI=1S/C23H18F2N4OS/c24-19-12-11-17(14-20(19)25)26-22(30)15-31-23-28-27-21(13-16-7-3-1-4-8-16)29(23)18-9-5-2-6-10-18/h1-12,14H,13,15H2,(H,26,30)
InChIKey
OZXGQWJLYOYZLQ-UHFFFAOYSA-N
Compound name
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.11694 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.12422 200.5
[M+Na]+ 459.10616 209.2
[M-H]- 435.10966 207.3
[M+NH4]+ 454.15076 207.6
[M+K]+ 475.08010 200.1
[M+H-H2O]+ 419.11420 187.4
[M+HCOO]- 481.11514 214.8
[M+CH3COO]- 495.13079 208.6
[M+Na-2H]- 457.09161 199.0
[M]+ 436.11639 201.2
[M]- 436.11749 201.2
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.