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]+ 281.041306 151.0
[M+Na]+ 303.023248 158.1
[M-H]- 279.026754 154.2
[M+NH4]+ 298.067853 160.7
[M+K]+ 318.997188 156.3
[M+H-H2O]+ 263.031290 138.6
[M+HCOO]- 325.032231 159.9
[M+CH3COO]- 339.047881 161.4
[M+Na-2H]- 301.008696 151.0
[M]+ 280.03348142 163.1
[M]- 280.03457858 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.