CID 1544114

476484-01-2

Structural Information

Molecular Formula
C24H22ClN5OS
SMILES
CC(C)C1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C24H22ClN5OS/c1-16(2)20-5-3-4-6-21(20)27-22(31)15-32-24-29-28-23(17-11-13-26-14-12-17)30(24)19-9-7-18(25)8-10-19/h3-14,16H,15H2,1-2H3,(H,27,31)
InChIKey
HJRYNYMRQNAMPI-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.12335 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13063 208.2
[M+Na]+ 486.11257 216.4
[M-H]- 462.11607 216.3
[M+NH4]+ 481.15717 213.8
[M+K]+ 502.08651 207.5
[M+H-H2O]+ 446.12061 196.6
[M+HCOO]- 508.12155 217.2
[M+CH3COO]- 522.13720 215.8
[M+Na-2H]- 484.09802 206.2
[M]+ 463.12280 213.0
[M]- 463.12390 213.0
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.