CID 6454520

65355-56-8

Structural Information

Molecular Formula
C10H12O6S
SMILES
C1=CC(=CC=C1OCCCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C10H12O6S/c11-10(12)2-1-7-16-8-3-5-9(6-4-8)17(13,14)15/h3-6H,1-2,7H2,(H,11,12)(H,13,14,15)
InChIKey
SSOVBNUHEAFNGQ-UHFFFAOYSA-N
Compound name
4-(4-sulfophenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.03546 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.04274 153.0
[M+Na]+ 283.02468 160.0
[M-H]- 259.02818 154.0
[M+NH4]+ 278.06928 168.5
[M+K]+ 298.99862 157.3
[M+H-H2O]+ 243.03272 147.2
[M+HCOO]- 305.03366 168.1
[M+CH3COO]- 319.04931 185.4
[M+Na-2H]- 281.01013 156.1
[M]+ 260.03491 157.4
[M]- 260.03601 157.4
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.