CID 2018937

618427-39-7

Structural Information

Molecular Formula
C17H18N6OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C)C3=NC=CN=C3
InChI
InChI=1S/C17H18N6OS/c1-3-23-16(14-10-18-8-9-19-14)21-22-17(23)25-11-15(24)20-13-6-4-12(2)5-7-13/h4-10H,3,11H2,1-2H3,(H,20,24)
InChIKey
IKGHIWMJEXOIMK-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

354.12628 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13356 182.4
[M+Na]+ 377.11550 191.7
[M-H]- 353.11900 186.7
[M+NH4]+ 372.16010 190.8
[M+K]+ 393.08944 184.8
[M+H-H2O]+ 337.12354 171.6
[M+HCOO]- 399.12448 196.9
[M+CH3COO]- 413.14013 191.7
[M+Na-2H]- 375.10095 183.2
[M]+ 354.12573 186.0
[M]- 354.12683 186.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.