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]+ 345.10028 176.0
[M+Na]+ 367.08222 179.6
[M-H]- 343.08572 174.6
[M+NH4]+ 362.12682 186.8
[M+K]+ 383.05616 176.3
[M+H-H2O]+ 327.09026 169.6
[M+HCOO]- 389.09120 186.3
[M+CH3COO]- 403.10685 201.3
[M+Na-2H]- 365.06767 174.6
[M]+ 344.09245 179.8
[M]- 344.09355 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.