CID 72171

Timoprazole

Structural Information

Molecular Formula
C13H11N3OS
SMILES
C1=CC=C2C(=C1)NC(=N2)S(=O)CC3=CC=CC=N3
InChI
InChI=1S/C13H11N3OS/c17-18(9-10-5-3-4-8-14-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,9H2,(H,15,16)
InChIKey
HBDKFZNDMVLSHM-UHFFFAOYSA-N
Compound name
2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

1979
Patents

257.0623 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.069576 154.0
[M+Na]+ 280.051518 164.8
[M-H]- 256.055024 157.3
[M+NH4]+ 275.096123 169.6
[M+K]+ 296.025458 158.7
[M+H-H2O]+ 240.059560 146.1
[M+HCOO]- 302.060501 170.0
[M+CH3COO]- 316.076151 166.0
[M+Na-2H]- 278.036966 158.7
[M]+ 257.06175142 156.5
[M]- 257.06284858 156.5
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