CID 139595474

Spa-6dc

Structural Information

Molecular Formula
C14H18O7S
SMILES
C1=CC(=CC=C1C(CCCC(=O)O)CCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C14H18O7S/c15-13(16)3-1-2-10(6-9-14(17)18)11-4-7-12(8-5-11)22(19,20)21/h4-5,7-8,10H,1-3,6,9H2,(H,15,16)(H,17,18)(H,19,20,21)
InChIKey
ITNHKYWGMBIQRF-UHFFFAOYSA-N
Compound name
4-(4-sulfophenyl)octanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.07733 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08461 171.7
[M+Na]+ 353.06655 175.7
[M-H]- 329.07005 170.4
[M+NH4]+ 348.11115 183.0
[M+K]+ 369.04049 172.6
[M+H-H2O]+ 313.07459 165.5
[M+HCOO]- 375.07553 182.2
[M+CH3COO]- 389.09118 198.3
[M+Na-2H]- 351.05200 170.7
[M]+ 330.07678 175.1
[M]- 330.07788 175.1
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.