CID 57352697

Ns00063340

Structural Information

Molecular Formula
C18H34O5S
SMILES
CCCCCCCCCC(CCCCCC=CC(=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/h13,16-17H,2-12,14-15H2,1H3,(H,19,20)(H,21,22,23)
InChIKey
HOBCYNPKELUPCU-UHFFFAOYSA-N
Compound name
9-sulfooctadec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.2127 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.219976 190.6
[M+Na]+ 385.201918 192.2
[M-H]- 361.205424 185.9
[M+NH4]+ 380.246523 201.9
[M+K]+ 401.175858 187.3
[M+H-H2O]+ 345.209960 184.1
[M+HCOO]- 407.210901 200.4
[M+CH3COO]- 421.226551 209.5
[M+Na-2H]- 383.187366 186.5
[M]+ 362.21215142 197.1
[M]- 362.21324858 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.