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 190.6
[M+Na]+ 385.20192 192.2
[M-H]- 361.20542 185.9
[M+NH4]+ 380.24652 201.9
[M+K]+ 401.17586 187.3
[M+H-H2O]+ 345.20996 184.1
[M+HCOO]- 407.21090 200.4
[M+CH3COO]- 421.22655 209.5
[M+Na-2H]- 383.18737 186.5
[M]+ 362.21215 197.1
[M]- 362.21325 197.1
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.