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 205.4
[M+Na]+ 529.06682 217.0
[M-H]- 505.07032 217.5
[M+NH4]+ 524.11142 214.8
[M+K]+ 545.04076 202.1
[M+H-H2O]+ 489.07486 201.9
[M+HCOO]- 551.07580 219.2
[M+CH3COO]- 565.09145 216.1
[M+Na-2H]- 527.05227 204.7
[M]+ 506.07705 227.7
[M]- 506.07815 227.7
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.