CID 24778468

11-[(mercaptocarbonyl)oxy]undecanoic acid

Structural Information

Molecular Formula
C12H22O4S
SMILES
C(CCCCCOC(=O)S)CCCCC(=O)O
InChI
InChI=1S/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)
InChIKey
XSZQJZYGKSSUAF-UHFFFAOYSA-N
Compound name
11-sulfanylcarbonyloxyundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

262.12387 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.13115 163.1
[M+Na]+ 285.11309 167.0
[M-H]- 261.11659 160.9
[M+NH4]+ 280.15769 179.3
[M+K]+ 301.08703 164.8
[M+H-H2O]+ 245.12113 156.9
[M+HCOO]- 307.12207 177.2
[M+CH3COO]- 321.13772 193.4
[M+Na-2H]- 283.09854 161.0
[M]+ 262.12332 169.7
[M]- 262.12442 169.7
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