CID 3052723

Valeric acid, 4-oxo-, 3-(diethylamino)-2,2-dimethylpropyl ester, hydrochloride

Structural Information

Molecular Formula
C14H27NO3
SMILES
CCN(CC)CC(C)(C)COC(=O)CCC(=O)C
InChI
InChI=1S/C14H27NO3/c1-6-15(7-2)10-14(4,5)11-18-13(17)9-8-12(3)16/h6-11H2,1-5H3
InChIKey
TVWMQBVVQXVRNA-UHFFFAOYSA-N
Compound name
[3-(diethylamino)-2,2-dimethylpropyl] 4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.1991 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.20638 165.1
[M+Na]+ 280.18832 169.0
[M-H]- 256.19182 166.0
[M+NH4]+ 275.23292 182.6
[M+K]+ 296.16226 169.7
[M+H-H2O]+ 240.19636 159.3
[M+HCOO]- 302.19730 185.5
[M+CH3COO]- 316.21295 205.0
[M+Na-2H]- 278.17377 166.0
[M]+ 257.19855 171.1
[M]- 257.19965 171.1
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.