CID 14921173

C4-spc

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
3
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]+ 245.047816 149.7
[M+Na]+ 267.029758 156.6
[M-H]- 243.033264 150.8
[M+NH4]+ 262.074363 165.8
[M+K]+ 283.003698 153.9
[M+H-H2O]+ 227.037800 144.3
[M+HCOO]- 289.038741 163.6
[M+CH3COO]- 303.054391 184.1
[M+Na-2H]- 265.015206 151.5
[M]+ 244.03999142 152.0
[M]- 244.04108858 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.