CID 139595483

Spa-5dc

Structural Information

Molecular Formula
C13H16O7S
SMILES
C1=CC(=CC=C1C(CCCC(=O)O)CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C13H16O7S/c14-12(15)3-1-2-10(8-13(16)17)9-4-6-11(7-5-9)21(18,19)20/h4-7,10H,1-3,8H2,(H,14,15)(H,16,17)(H,18,19,20)
InChIKey
IUPLCGFARCPRDU-UHFFFAOYSA-N
Compound name
3-(4-sulfophenyl)heptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.06168 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06896 167.3
[M+Na]+ 339.05090 171.8
[M-H]- 315.05440 166.2
[M+NH4]+ 334.09550 179.2
[M+K]+ 355.02484 168.9
[M+H-H2O]+ 299.05894 161.3
[M+HCOO]- 361.05988 178.2
[M+CH3COO]- 375.07553 195.4
[M+Na-2H]- 337.03635 166.8
[M]+ 316.06113 170.3
[M]- 316.06223 170.3
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.