CID 68965735

1022158-49-1

Structural Information

Molecular Formula
C9H10N2OS
SMILES
CSC1=NC2=C(N1)C=C(C=C2)CO
InChI
InChI=1S/C9H10N2OS/c1-13-9-10-7-3-2-6(5-12)4-8(7)11-9/h2-4,12H,5H2,1H3,(H,10,11)
InChIKey
CSOSJRUOPQALPG-UHFFFAOYSA-N
Compound name
(2-methylsulfanyl-3H-benzimidazol-5-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

194.05139 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.058666 138.0
[M+Na]+ 217.040608 149.5
[M-H]- 193.044114 138.5
[M+NH4]+ 212.085213 157.8
[M+K]+ 233.014548 144.5
[M+H-H2O]+ 177.048650 132.5
[M+HCOO]- 239.049591 154.4
[M+CH3COO]- 253.065241 151.2
[M+Na-2H]- 215.026056 142.3
[M]+ 194.05084142 141.0
[M]- 194.05193858 141.0
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

patents stripe