CID 1543110

477318-73-3

Structural Information

Molecular Formula
C24H22ClN5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3Cl)C)C)C4=CC=NC=C4
InChI
InChI=1S/C24H22ClN5OS/c1-15-4-6-19(7-5-15)30-23(18-8-10-26-11-9-18)28-29-24(30)32-14-21(31)27-22-17(3)12-16(2)13-20(22)25/h4-13H,14H2,1-3H3,(H,27,31)
InChIKey
FZCNGLSWUYTTSL-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,6-dimethylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.12335 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13063 211.8
[M+Na]+ 486.11257 229.1
[M+NH4]+ 481.15717 218.5
[M+K]+ 502.08651 219.3
[M-H]- 462.11607 219.0
[M+Na-2H]- 484.09802 222.0
[M]+ 463.12280 217.2
[M]- 463.12390 217.2
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.