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]+ 390.13832 189.6
[M+Na]+ 412.12026 205.7
[M+NH4]+ 407.16486 196.8
[M+K]+ 428.09420 196.8
[M-H]- 388.12376 195.2
[M+Na-2H]- 410.10571 199.8
[M]+ 389.13049 194.0
[M]- 389.13159 194.0
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