CID 2043530

618427-28-4

Structural Information

Molecular Formula
C17H17N7O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)N)C3=NC=CN=C3
InChI
InChI=1S/C17H17N7O2S/c1-2-24-16(13-9-19-7-8-20-13)22-23-17(24)27-10-14(25)21-12-5-3-11(4-6-12)15(18)26/h3-9H,2,10H2,1H3,(H2,18,26)(H,21,25)
InChIKey
VUSJEDSYOIVAIN-UHFFFAOYSA-N
Compound name
4-[[2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.11646 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.12374 187.1
[M+Na]+ 406.10568 195.0
[M-H]- 382.10918 191.2
[M+NH4]+ 401.15028 193.4
[M+K]+ 422.07962 188.4
[M+H-H2O]+ 366.11372 176.4
[M+HCOO]- 428.11466 201.5
[M+CH3COO]- 442.13031 195.4
[M+Na-2H]- 404.09113 187.5
[M]+ 383.11591 189.3
[M]- 383.11701 189.3
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.