CID 3669745

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

Structural Information

Molecular Formula
C25H23BrN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C)C)C4=CC(=CC=C4)Br
InChI
InChI=1S/C25H23BrN4OS/c1-16-7-10-21(11-8-16)30-24(19-5-4-6-20(26)14-19)28-29-25(30)32-15-23(31)27-22-12-9-17(2)13-18(22)3/h4-14H,15H2,1-3H3,(H,27,31)
InChIKey
MWONNKNRHHKAOI-UHFFFAOYSA-N
Compound name
2-[[5-(3-bromophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.0776 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.08488 204.8
[M+Na]+ 529.06682 211.2
[M+NH4]+ 524.11142 208.4
[M+K]+ 545.04076 208.5
[M-H]- 505.07032 210.2
[M+Na-2H]- 527.05227 211.4
[M]+ 506.07705 206.7
[M]- 506.07815 206.7
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.