CID 3012527

Compound 30 [pmid: 22239545]

Structural Information

Molecular Formula
C14H13N3S
SMILES
CC1=CC2=C(C=C1)N=C(N2)SCC3=CC=CC=N3
InChI
InChI=1S/C14H13N3S/c1-10-5-6-12-13(8-10)17-14(16-12)18-9-11-4-2-3-7-15-11/h2-8H,9H2,1H3,(H,16,17)
InChIKey
RRLQDVNNRUSNKR-UHFFFAOYSA-N
Compound name
6-methyl-2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

255.08302 Da
Monoisotopic Mass

3.2
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

patents stripe