CID 101147798

Spa-4dc

Structural Information

Molecular Formula
C12H14O7S
SMILES
C1=CC(=CC=C1C(CCC(=O)O)CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C12H14O7S/c13-11(14)6-3-9(7-12(15)16)8-1-4-10(5-2-8)20(17,18)19/h1-2,4-5,9H,3,6-7H2,(H,13,14)(H,15,16)(H,17,18,19)
InChIKey
NJBHOBKMQCLLAD-UHFFFAOYSA-N
Compound name
3-(4-sulfophenyl)hexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.04602 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.05330 162.9
[M+Na]+ 325.03524 167.8
[M-H]- 301.03874 162.0
[M+NH4]+ 320.07984 175.4
[M+K]+ 341.00918 165.1
[M+H-H2O]+ 285.04328 157.0
[M+HCOO]- 347.04422 174.1
[M+CH3COO]- 361.05987 192.4
[M+Na-2H]- 323.02069 162.8
[M]+ 302.04547 165.6
[M]- 302.04657 165.6
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.