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]+ 246.15222 157.0
[M+Na]+ 268.13416 161.2
[M-H]- 244.13766 156.6
[M+NH4]+ 263.17876 174.8
[M+K]+ 284.10810 158.7
[M+H-H2O]+ 228.14220 151.3
[M+HCOO]- 290.14314 167.7
[M+CH3COO]- 304.15879 189.9
[M+Na-2H]- 266.11961 156.8
[M]+ 245.14439 156.9
[M]- 245.14549 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.