CID 3857466

868255-48-5

Structural Information

Molecular Formula
C25H22ClFN4OS
SMILES
CC(C)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)F)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C25H22ClFN4OS/c1-16(2)17-6-10-21(11-7-17)28-23(32)15-33-25-30-29-24(18-4-3-5-19(26)14-18)31(25)22-12-8-20(27)9-13-22/h3-14,16H,15H2,1-2H3,(H,28,32)
InChIKey
KSHSDNBOVVECIV-UHFFFAOYSA-N
Compound name
2-[[5-(3-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.11868 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.12596 213.1
[M+Na]+ 503.10790 228.4
[M+NH4]+ 498.15250 219.4
[M+K]+ 519.08184 219.0
[M-H]- 479.11140 219.0
[M+Na-2H]- 501.09335 222.7
[M]+ 480.11813 217.7
[M]- 480.11923 217.7
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.