CID 3818565

618427-40-0

Structural Information

Molecular Formula
C20H18N6OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC3=CC=CC=C32)C4=NC=CN=C4
InChI
InChI=1S/C20H18N6OS/c1-2-26-19(17-12-21-10-11-22-17)24-25-20(26)28-13-18(27)23-16-9-5-7-14-6-3-4-8-15(14)16/h3-12H,2,13H2,1H3,(H,23,27)
InChIKey
AQOULYQCJSVUDR-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.12628 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.13356 190.5
[M+Na]+ 413.11550 200.7
[M-H]- 389.11900 195.6
[M+NH4]+ 408.16010 198.1
[M+K]+ 429.08944 192.4
[M+H-H2O]+ 373.12354 179.4
[M+HCOO]- 435.12448 205.1
[M+CH3COO]- 449.14013 199.5
[M+Na-2H]- 411.10095 194.0
[M]+ 390.12573 195.2
[M]- 390.12683 195.2
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.