CID 6437502

9-sulfooleic acid

Structural Information

Molecular Formula
C18H34O5S
SMILES
CCCCCCCC/C=C(/CCCCCCCC(=O)O)\S(=O)(=O)O
InChI
InChI=1S/C18H34O5S/c1-2-3-4-5-6-8-11-14-17(24(21,22)23)15-12-9-7-10-13-16-18(19)20/h14H,2-13,15-16H2,1H3,(H,19,20)(H,21,22,23)/b17-14-
InChIKey
JEXDTYLVDKNUPY-VKAVYKQESA-N
Compound name
(Z)-9-sulfooctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.2127 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21998 191.1
[M+Na]+ 385.20192 195.0
[M+NH4]+ 380.24652 193.4
[M+K]+ 401.17586 189.1
[M-H]- 361.20542 185.4
[M+Na-2H]- 383.18737 187.7
[M]+ 362.21215 189.8
[M]- 362.21325 189.8
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.