CID 16073592

Chembl214191

Structural Information

Molecular Formula
C24H22N4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3C4=CC=CC=C4)C
InChI
InChI=1S/C24H22N4OS/c1-17-12-14-20(15-13-17)28-18(2)26-27-24(28)30-16-23(29)25-22-11-7-6-10-21(22)19-8-4-3-5-9-19/h3-15H,16H2,1-2H3,(H,25,29)
InChIKey
MCNHEQWLEBHUFJ-UHFFFAOYSA-N
Compound name
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.15143 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.15871 200.1
[M+Na]+ 437.14065 208.3
[M-H]- 413.14415 209.6
[M+NH4]+ 432.18525 208.3
[M+K]+ 453.11459 200.1
[M+H-H2O]+ 397.14869 188.9
[M+HCOO]- 459.14963 216.2
[M+CH3COO]- 473.16528 209.0
[M+Na-2H]- 435.12610 199.2
[M]+ 414.15088 202.9
[M]- 414.15198 202.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.