CID 139596409

Spa-7dc

Structural Information

Molecular Formula
C15H20O7S
SMILES
C1=CC(=CC=C1C(CCCCC(=O)O)CCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C15H20O7S/c16-14(17)4-2-1-3-11(7-10-15(18)19)12-5-8-13(9-6-12)23(20,21)22/h5-6,8-9,11H,1-4,7,10H2,(H,16,17)(H,18,19)(H,20,21,22)
InChIKey
OIZCNNRHGMISNB-UHFFFAOYSA-N
Compound name
4-(4-sulfophenyl)nonanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.093 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.100276 176.0
[M+Na]+ 367.082218 179.6
[M-H]- 343.085724 174.6
[M+NH4]+ 362.126823 186.8
[M+K]+ 383.056158 176.3
[M+H-H2O]+ 327.090260 169.6
[M+HCOO]- 389.091201 186.3
[M+CH3COO]- 403.106851 201.3
[M+Na-2H]- 365.067666 174.6
[M]+ 344.09245142 179.8
[M]- 344.09354858 179.8
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

No patent data available for this compound.