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]+ 237.069226 150.6
[M+Na]+ 259.051168 160.2
[M-H]- 235.054674 152.0
[M+NH4]+ 254.095773 168.7
[M+K]+ 275.025108 156.6
[M+H-H2O]+ 219.059210 144.2
[M+HCOO]- 281.060151 166.1
[M+CH3COO]- 295.075801 186.4
[M+Na-2H]- 257.036616 152.9
[M]+ 236.06140142 155.1
[M]- 236.06249858 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.