CID 6913015

18-sulfooleic acid

Structural Information

Molecular Formula
C18H34O5S
SMILES
C(CCCCS(=O)(=O)O)CCC/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H34O5S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23/h1-2H,3-17H2,(H,19,20)(H,21,22,23)/b2-1-
InChIKey
HSSSOROKXFGCHN-UPHRSURJSA-N
Compound name
(Z)-18-sulfooctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

182
Patents

362.2127 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.219976 190.4
[M+Na]+ 385.201918 192.2
[M-H]- 361.205424 185.6
[M+NH4]+ 380.246523 201.8
[M+K]+ 401.175858 186.8
[M+H-H2O]+ 345.209960 183.8
[M+HCOO]- 407.210901 201.2
[M+CH3COO]- 421.226551 208.7
[M+Na-2H]- 383.187366 187.4
[M]+ 362.21215142 197.5
[M]- 362.21324858 197.5
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

patents stripe