CID 1156945

482639-76-9

Structural Information

Molecular Formula
C23H21N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C3=CC=CC=C3)C4=CC=NC=C4
InChI
InChI=1S/C23H21N5OS/c1-2-28-22(18-12-14-24-15-13-18)26-27-23(28)30-16-21(29)25-20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-15H,2,16H2,1H3,(H,25,29)
InChIKey
KOWNZHSAEDZVPA-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-4-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]+ 416.15395 198.2
[M+Na]+ 438.13589 206.0
[M-H]- 414.13939 206.2
[M+NH4]+ 433.18049 204.7
[M+K]+ 454.10983 197.6
[M+H-H2O]+ 398.14393 186.4
[M+HCOO]- 460.14487 213.3
[M+CH3COO]- 474.16052 206.5
[M+Na-2H]- 436.12134 198.7
[M]+ 415.14612 200.6
[M]- 415.14722 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.