CID 115683957

1602964-92-0

Structural Information

Molecular Formula
C9H17NO2S
SMILES
CC1(CN(CCS1)CCC(=O)O)C
InChI
InChI=1S/C9H17NO2S/c1-9(2)7-10(5-6-13-9)4-3-8(11)12/h3-7H2,1-2H3,(H,11,12)
InChIKey
CMLJLZAWYXUMGM-UHFFFAOYSA-N
Compound name
3-(2,2-dimethylthiomorpholin-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.098 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10528 144.2
[M+Na]+ 226.08722 149.7
[M-H]- 202.09072 144.4
[M+NH4]+ 221.13182 163.6
[M+K]+ 242.06116 147.9
[M+H-H2O]+ 186.09526 139.0
[M+HCOO]- 248.09620 155.9
[M+CH3COO]- 262.11185 180.9
[M+Na-2H]- 224.07267 145.4
[M]+ 203.09745 143.0
[M]- 203.09855 143.0
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.