CID 3811774

790270-73-4

Structural Information

Molecular Formula
C11H12N2O2S
SMILES
CC(C1=NC2=CC=CC=C2N1)SCC(=O)O
InChI
InChI=1S/C11H12N2O2S/c1-7(16-6-10(14)15)11-12-8-4-2-3-5-9(8)13-11/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)
InChIKey
SKZXSCCVUYPMDS-UHFFFAOYSA-N
Compound name
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

236.06195 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.06923 150.4
[M+Na]+ 259.05117 159.5
[M-H]- 235.05467 150.3
[M+NH4]+ 254.09577 167.7
[M+K]+ 275.02511 155.0
[M+H-H2O]+ 219.05921 144.3
[M+HCOO]- 281.06015 164.4
[M+CH3COO]- 295.07580 184.6
[M+Na-2H]- 257.03662 152.3
[M]+ 236.06140 153.2
[M]- 236.06250 153.2
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

No patent data available for this compound.