CID 3075468

182193-17-5

Structural Information

Molecular Formula
C12H12N2O2S2
SMILES
C1C(CS1)N2C3=CC=CC=C3N=C2SCC(=O)O
InChI
InChI=1S/C12H12N2O2S2/c15-11(16)7-18-12-13-9-3-1-2-4-10(9)14(12)8-5-17-6-8/h1-4,8H,5-7H2,(H,15,16)
InChIKey
UGPWTEPMLDFBOD-UHFFFAOYSA-N
Compound name
2-[1-(thietan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.03403 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.04131 151.0
[M+Na]+ 303.02325 158.1
[M-H]- 279.02675 154.2
[M+NH4]+ 298.06785 160.7
[M+K]+ 318.99719 156.3
[M+H-H2O]+ 263.03129 138.6
[M+HCOO]- 325.03223 159.9
[M+CH3COO]- 339.04788 161.4
[M+Na-2H]- 301.00870 151.0
[M]+ 280.03348 163.1
[M]- 280.03458 163.1
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.