CID 1122650

113518-48-2

Structural Information

Molecular Formula
C22H19N5OS
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4
InChI
InChI=1S/C22H19N5OS/c1-16-7-9-18(10-8-16)24-20(28)15-29-22-26-25-21(17-11-13-23-14-12-17)27(22)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,24,28)
InChIKey
IZCPJRAKWSKLEB-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)-2-[(4-phenyl-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

401.13104 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.13832 192.8
[M+Na]+ 424.12026 208.7
[M+NH4]+ 419.16486 199.6
[M+K]+ 440.09420 200.0
[M-H]- 400.12376 199.7
[M+Na-2H]- 422.10571 204.5
[M]+ 401.13049 197.5
[M]- 401.13159 197.5
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.