CID 139595732

Spa-8dc

Structural Information

Molecular Formula
C16H22O7S
SMILES
C1=CC(=CC=C1C(CCCCCC(=O)O)CCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C16H22O7S/c17-15(18)5-3-1-2-4-12(8-11-16(19)20)13-6-9-14(10-7-13)24(21,22)23/h6-7,9-10,12H,1-5,8,11H2,(H,17,18)(H,19,20)(H,21,22,23)
InChIKey
KHBACNRGVMJHTA-UHFFFAOYSA-N
Compound name
4-(4-sulfophenyl)decanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1086 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11588 180.4
[M+Na]+ 381.09782 183.5
[M-H]- 357.10132 178.7
[M+NH4]+ 376.14242 190.6
[M+K]+ 397.07176 180.0
[M+H-H2O]+ 341.10586 173.8
[M+HCOO]- 403.10680 190.3
[M+CH3COO]- 417.12245 204.2
[M+Na-2H]- 379.08327 178.5
[M]+ 358.10805 184.5
[M]- 358.10915 184.5
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.