CID 1865374

618415-88-6

Structural Information

Molecular Formula
C23H21N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C3=CC=CC=C3)C4=CC=CC=N4
InChI
InChI=1S/C23H21N5OS/c1-2-28-22(20-14-8-9-15-24-20)26-27-23(28)30-16-21(29)25-19-13-7-6-12-18(19)17-10-4-3-5-11-17/h3-15H,2,16H2,1H3,(H,25,29)
InChIKey
WXMJZRABTHXQPM-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.14667 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.153946 198.2
[M+Na]+ 438.135888 206.0
[M-H]- 414.139394 206.2
[M+NH4]+ 433.180493 204.7
[M+K]+ 454.109828 197.6
[M+H-H2O]+ 398.143930 186.4
[M+HCOO]- 460.144871 213.3
[M+CH3COO]- 474.160521 206.5
[M+Na-2H]- 436.121336 198.7
[M]+ 415.14612142 200.6
[M]- 415.14721858 200.6
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.