CID 3456549

618432-39-6

Structural Information

Molecular Formula
C25H24BrN5OS
SMILES
CCC(C)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C25H24BrN5OS/c1-3-17(2)18-4-8-21(9-5-18)28-23(32)16-33-25-30-29-24(19-12-14-27-15-13-19)31(25)22-10-6-20(26)7-11-22/h4-15,17H,3,16H2,1-2H3,(H,28,32)
InChIKey
RQBUCSOSVSHVOL-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.0885 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.09578 205.0
[M+Na]+ 544.07772 214.7
[M-H]- 520.08122 215.4
[M+NH4]+ 539.12232 212.0
[M+K]+ 560.05166 200.1
[M+H-H2O]+ 504.08576 201.1
[M+HCOO]- 566.08670 216.9
[M+CH3COO]- 580.10235 214.5
[M+Na-2H]- 542.06317 205.3
[M]+ 521.08795 226.4
[M]- 521.08905 226.4
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.