CID 3091328

Methyl 2-(1h-1,3-benzodiazol-2-ylsulfanyl)propanoate

Structural Information

Molecular Formula
C11H12N2O2S
SMILES
CC(C(=O)OC)SC1=NC2=CC=CC=C2N1
InChI
InChI=1S/C11H12N2O2S/c1-7(10(14)15-2)16-11-12-8-5-3-4-6-9(8)13-11/h3-7H,1-2H3,(H,12,13)
InChIKey
CSGQJXYOVIGMRM-UHFFFAOYSA-N
Compound name
methyl 2-(1H-benzimidazol-2-ylsulfanyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.06195 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.06923 150.6
[M+Na]+ 259.05117 160.2
[M-H]- 235.05467 152.0
[M+NH4]+ 254.09577 168.7
[M+K]+ 275.02511 156.6
[M+H-H2O]+ 219.05921 144.2
[M+HCOO]- 281.06015 166.1
[M+CH3COO]- 295.07580 186.4
[M+Na-2H]- 257.03662 152.9
[M]+ 236.06140 155.1
[M]- 236.06250 155.1
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.