CID 116405493

6-(2,2-dimethylthiomorpholin-4-yl)hexanoic acid hydrochloride

Structural Information

Molecular Formula
C12H23NO2S
SMILES
CC1(CN(CCS1)CCCCCC(=O)O)C
InChI
InChI=1S/C12H23NO2S/c1-12(2)10-13(8-9-16-12)7-5-3-4-6-11(14)15/h3-10H2,1-2H3,(H,14,15)
InChIKey
QLDOZSJFYDPPED-UHFFFAOYSA-N
Compound name
6-(2,2-dimethylthiomorpholin-4-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.14494 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.152216 157.0
[M+Na]+ 268.134158 161.2
[M-H]- 244.137664 156.6
[M+NH4]+ 263.178763 174.8
[M+K]+ 284.108098 158.7
[M+H-H2O]+ 228.142200 151.3
[M+HCOO]- 290.143141 167.7
[M+CH3COO]- 304.158791 189.9
[M+Na-2H]- 266.119606 156.8
[M]+ 245.14439142 156.9
[M]- 245.14548858 156.9
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.