CID 1156947

482639-80-5

Structural Information

Molecular Formula
C21H19N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC3=CC=CC=C32)C4=CC=NC=C4
InChI
InChI=1S/C21H19N5OS/c1-2-26-20(16-10-12-22-13-11-16)24-25-21(26)28-14-19(27)23-18-9-5-7-15-6-3-4-8-17(15)18/h3-13H,2,14H2,1H3,(H,23,27)
InChIKey
ROKOFXMHQSMPRM-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

389.13104 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.138316 191.1
[M+Na]+ 412.120258 200.8
[M-H]- 388.123764 197.3
[M+NH4]+ 407.164863 200.1
[M+K]+ 428.094198 192.7
[M+H-H2O]+ 372.128300 180.3
[M+HCOO]- 434.129241 206.7
[M+CH3COO]- 448.144891 200.4
[M+Na-2H]- 410.105706 194.1
[M]+ 389.13049142 195.7
[M]- 389.13158858 195.7
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

patents stripe