CID 3046844

Cycloheptanecarboxylic acid, 1-hydroxy-, 2-(dimethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C12H23NO3
SMILES
CN(C)CCOC(=O)C1(CCCCCC1)O
InChI
InChI=1S/C12H23NO3/c1-13(2)9-10-16-11(14)12(15)7-5-3-4-6-8-12/h15H,3-10H2,1-2H3
InChIKey
OQFJRLGCJUCVQG-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 1-hydroxycycloheptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.1678 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.175076 149.5
[M+Na]+ 252.157018 150.5
[M-H]- 228.160524 152.9
[M+NH4]+ 247.201623 167.3
[M+K]+ 268.130958 155.1
[M+H-H2O]+ 212.165060 144.1
[M+HCOO]- 274.166001 167.9
[M+CH3COO]- 288.181651 193.3
[M+Na-2H]- 250.142466 152.1
[M]+ 229.16725142 144.9
[M]- 229.16834858 144.9
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.