CID 1150519

Brn 5169646

Structural Information

Molecular Formula
C24H23N5OS
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4)C
InChI
InChI=1S/C24H23N5OS/c1-16-13-17(2)22(18(3)14-16)26-21(30)15-31-24-28-27-23(19-9-11-25-12-10-19)29(24)20-7-5-4-6-8-20/h4-14H,15H2,1-3H3,(H,26,30)
InChIKey
DSGWYBZWYKKMQQ-UHFFFAOYSA-N
Compound name
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.16232 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.16960 204.6
[M+Na]+ 452.15154 213.7
[M-H]- 428.15504 213.2
[M+NH4]+ 447.19614 211.1
[M+K]+ 468.12548 205.0
[M+H-H2O]+ 412.15958 193.0
[M+HCOO]- 474.16052 219.3
[M+CH3COO]- 488.17617 213.1
[M+Na-2H]- 450.13699 203.0
[M]+ 429.16177 208.2
[M]- 429.16287 208.2
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.