CID 14921173

3-(4-sulfophenyl)butyrate

Structural Information

Molecular Formula
C10H12O5S
SMILES
CC(CC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C10H12O5S/c1-7(6-10(11)12)8-2-4-9(5-3-8)16(13,14)15/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14,15)
InChIKey
MRXFSOHFNUZITK-UHFFFAOYSA-N
Compound name
3-(4-sulfophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

244.04054 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04782 149.7
[M+Na]+ 267.02976 156.6
[M-H]- 243.03326 150.8
[M+NH4]+ 262.07436 165.8
[M+K]+ 283.00370 153.9
[M+H-H2O]+ 227.03780 144.3
[M+HCOO]- 289.03874 163.6
[M+CH3COO]- 303.05439 184.1
[M+Na-2H]- 265.01521 151.5
[M]+ 244.03999 152.0
[M]- 244.04109 152.0
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.