CID 138395784

68201-84-3

Structural Information

Molecular Formula
C18H32O5S
SMILES
CCCCCC=C(C/C=C\CCCCCCCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H32O5S/c1-2-3-4-11-14-17(24(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,19,20)(H,21,22,23)/b12-9-,17-14?
InChIKey
BLYFBIUJESJYLP-VOBDGNOHSA-N
Compound name
(9Z)-12-sulfooctadeca-9,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.19705 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.20433 189.5
[M+Na]+ 383.18627 191.5
[M-H]- 359.18977 184.9
[M+NH4]+ 378.23087 201.0
[M+K]+ 399.16021 186.0
[M+H-H2O]+ 343.19431 183.2
[M+HCOO]- 405.19525 199.5
[M+CH3COO]- 419.21090 208.0
[M+Na-2H]- 381.17172 185.5
[M]+ 360.19650 195.2
[M]- 360.19760 195.2
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.