CID 829918

618415-24-0

Structural Information

Molecular Formula
C17H16N6S
SMILES
CCN1C(=NN=C1SCC2=NC3=CC=CC=C3N2)C4=CC=CC=N4
InChI
InChI=1S/C17H16N6S/c1-2-23-16(14-9-5-6-10-18-14)21-22-17(23)24-11-15-19-12-7-3-4-8-13(12)20-15/h3-10H,2,11H2,1H3,(H,19,20)
InChIKey
YRICJAPDTKOBQY-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.11572 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12300 176.3
[M+Na]+ 359.10494 189.1
[M-H]- 335.10844 180.1
[M+NH4]+ 354.14954 187.1
[M+K]+ 375.07888 181.0
[M+H-H2O]+ 319.11298 166.8
[M+HCOO]- 381.11392 190.1
[M+CH3COO]- 395.12957 186.7
[M+Na-2H]- 357.09039 177.1
[M]+ 336.11517 180.8
[M]- 336.11627 180.8
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.