CID 43140544

3-((2-hydroxyethyl)sulfonyl)benzoic acid

Structural Information

Molecular Formula
C9H10O5S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)CCO)C(=O)O
InChI
InChI=1S/C9H10O5S/c10-4-5-15(13,14)8-3-1-2-7(6-8)9(11)12/h1-3,6,10H,4-5H2,(H,11,12)
InChIKey
HSVFBXFMZUNBGV-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

230.02489 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.03217 145.7
[M+Na]+ 253.01411 153.4
[M-H]- 229.01761 147.0
[M+NH4]+ 248.05871 162.5
[M+K]+ 268.98805 150.3
[M+H-H2O]+ 213.02215 140.4
[M+HCOO]- 275.02309 161.0
[M+CH3COO]- 289.03874 180.2
[M+Na-2H]- 250.99956 149.0
[M]+ 230.02434 148.3
[M]- 230.02544 148.3
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

patents stripe