CID 1829285

2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(3,4-difluorophenyl)acetamide

Structural Information

Molecular Formula
C23H17ClF2N4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=C(C=C3)F)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H17ClF2N4OS/c1-14-2-9-18(10-3-14)30-22(15-4-6-16(24)7-5-15)28-29-23(30)32-13-21(31)27-17-8-11-19(25)20(26)12-17/h2-12H,13H2,1H3,(H,27,31)
InChIKey
XVPJDBWGPOSKHQ-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-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

470.07797 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.08525 207.6
[M+Na]+ 493.06719 218.5
[M-H]- 469.07069 215.0
[M+NH4]+ 488.11179 214.8
[M+K]+ 509.04113 208.4
[M+H-H2O]+ 453.07523 195.2
[M+HCOO]- 515.07617 217.2
[M+CH3COO]- 529.09182 215.9
[M+Na-2H]- 491.05264 204.2
[M]+ 470.07742 211.5
[M]- 470.07852 211.5
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.