CID 663374

587006-94-8

Structural Information

Molecular Formula
C16H15N7S
SMILES
CCN1C(=NN=C1SCC2=NC3=CC=CC=C3N2)C4=NC=CN=C4
InChI
InChI=1S/C16H15N7S/c1-2-23-15(13-9-17-7-8-18-13)21-22-16(23)24-10-14-19-11-5-3-4-6-12(11)20-14/h3-9H,2,10H2,1H3,(H,19,20)
InChIKey
PSJFJLXKGMVIQE-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

337.11096 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.11824 176.1
[M+Na]+ 360.10018 189.3
[M-H]- 336.10368 178.7
[M+NH4]+ 355.14478 185.4
[M+K]+ 376.07412 181.0
[M+H-H2O]+ 320.10822 166.2
[M+HCOO]- 382.10916 188.8
[M+CH3COO]- 396.12481 186.0
[M+Na-2H]- 358.08563 177.0
[M]+ 337.11041 180.6
[M]- 337.11151 180.6
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.