CID 20839585

Ns00059290

Structural Information

Molecular Formula
C18H34O5S
SMILES
CCCCCCCC/C=C\CCCCCCC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(19)20)24(21,22)23/h9-10,17H,2-8,11-16H2,1H3,(H,19,20)(H,21,22,23)/b10-9-
InChIKey
MWJUYGQNYQVTIP-KTKRTIGZSA-N
Compound name
(Z)-2-sulfooctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

362.2127 Da
Monoisotopic Mass

6.1
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

literature stripe

Patent stripe

patents stripe