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 191.1
[M+Na]+ 412.12026 200.8
[M-H]- 388.12376 197.3
[M+NH4]+ 407.16486 200.1
[M+K]+ 428.09420 192.7
[M+H-H2O]+ 372.12830 180.3
[M+HCOO]- 434.12924 206.7
[M+CH3COO]- 448.14489 200.4
[M+Na-2H]- 410.10571 194.1
[M]+ 389.13049 195.7
[M]- 389.13159 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