CID 3808997

2-{[4-(4-bromophenyl)-5-(pyridin-3-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-[4-(propan-2-yl)phenyl]acetamide

Structural Information

Molecular Formula
C24H22BrN5OS
SMILES
CC(C)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C24H22BrN5OS/c1-16(2)17-5-9-20(10-6-17)27-22(31)15-32-24-29-28-23(18-4-3-13-26-14-18)30(24)21-11-7-19(25)8-12-21/h3-14,16H,15H2,1-2H3,(H,27,31)
InChIKey
VBCKPKLSGLBLIA-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-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

507.07285 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.08013 201.0
[M+Na]+ 530.06207 211.2
[M-H]- 506.06557 211.6
[M+NH4]+ 525.10667 208.6
[M+K]+ 546.03601 196.8
[M+H-H2O]+ 490.07011 197.4
[M+HCOO]- 552.07105 213.3
[M+CH3COO]- 566.08670 210.9
[M+Na-2H]- 528.04752 201.8
[M]+ 507.07230 222.2
[M]- 507.07340 222.2
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.