CID 94864

Octadecanoic acid, 2-sulfo-

Structural Information

Molecular Formula
C18H36O5S
SMILES
CCCCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(19)20)24(21,22)23/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23)
InChIKey
XQITUXIEASXIMZ-UHFFFAOYSA-N
Compound name
2-sulfooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

249
Patents

364.22833 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23561 191.6
[M+Na]+ 387.21755 192.8
[M-H]- 363.22105 186.9
[M+NH4]+ 382.26215 202.9
[M+K]+ 403.19149 188.6
[M+H-H2O]+ 347.22559 185.0
[M+HCOO]- 409.22653 201.2
[M+CH3COO]- 423.24218 211.0
[M+Na-2H]- 385.20300 187.5
[M]+ 364.22778 198.9
[M]- 364.22888 198.9
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