CID 14921177

Spa-3dc

Structural Information

Molecular Formula
C11H12O7S
SMILES
C1=CC(=CC=C1C(CC(=O)O)CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C11H12O7S/c12-10(13)5-8(6-11(14)15)7-1-3-9(4-2-7)19(16,17)18/h1-4,8H,5-6H2,(H,12,13)(H,14,15)(H,16,17,18)
InChIKey
JZYCHTVMKGVCNJ-UHFFFAOYSA-N
Compound name
3-(4-sulfophenyl)pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

288.03036 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03764 158.5
[M+Na]+ 311.01958 163.8
[M-H]- 287.02308 157.8
[M+NH4]+ 306.06418 171.5
[M+K]+ 326.99352 161.3
[M+H-H2O]+ 271.02762 152.8
[M+HCOO]- 333.02856 170.0
[M+CH3COO]- 347.04421 189.5
[M+Na-2H]- 309.00503 158.8
[M]+ 288.02981 160.8
[M]- 288.03091 160.8
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