CID 3012529

Chembl472944

Structural Information

Molecular Formula
C14H13N3S
SMILES
CC1=CC2=C(C=C1)N=C(N2)SCC3=CC=NC=C3
InChI
InChI=1S/C14H13N3S/c1-10-2-3-12-13(8-10)17-14(16-12)18-9-11-4-6-15-7-5-11/h2-8H,9H2,1H3,(H,16,17)
InChIKey
BKZVXKNYGHNELV-UHFFFAOYSA-N
Compound name
6-methyl-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.08302 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.09030 155.1
[M+Na]+ 278.07224 166.7
[M-H]- 254.07574 158.5
[M+NH4]+ 273.11684 171.4
[M+K]+ 294.04618 159.9
[M+H-H2O]+ 238.08028 147.2
[M+HCOO]- 300.08122 171.4
[M+CH3COO]- 314.09687 167.3
[M+Na-2H]- 276.05769 159.5
[M]+ 255.08247 158.2
[M]- 255.08357 158.2
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.