CID 726127

41907-42-0

Structural Information

Molecular Formula
C10H10O4S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCCC(=O)O
InChI
InChI=1S/C10H10O4S/c11-9(12)5-6-15-8-4-2-1-3-7(8)10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKey
NDKGQQDWNLMZND-UHFFFAOYSA-N
Compound name
2-(2-carboxyethylsulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

226.02998 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.037256 146.9
[M+Na]+ 249.019198 153.5
[M-H]- 225.022704 147.8
[M+NH4]+ 244.063803 163.8
[M+K]+ 264.993138 150.3
[M+H-H2O]+ 209.027240 141.2
[M+HCOO]- 271.028181 161.9
[M+CH3COO]- 285.043831 182.3
[M+Na-2H]- 247.004646 147.6
[M]+ 226.02943142 149.0
[M]- 226.03052858 149.0
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.