CID 15872

2-(diethylamino)butyric acid 2,6-xylyl ester hydrochloride

Structural Information

Molecular Formula
C16H25NO2
SMILES
CCC(C(=O)OC1=C(C=CC=C1C)C)N(CC)CC
InChI
InChI=1S/C16H25NO2/c1-6-14(17(7-2)8-3)16(18)19-15-12(4)10-9-11-13(15)5/h9-11,14H,6-8H2,1-5H3
InChIKey
NWDASUNGNFNLAX-UHFFFAOYSA-N
Compound name
(2,6-dimethylphenyl) 2-(diethylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.18854 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.19582 165.1
[M+Na]+ 286.17776 170.4
[M-H]- 262.18126 169.7
[M+NH4]+ 281.22236 182.5
[M+K]+ 302.15170 169.7
[M+H-H2O]+ 246.18580 158.0
[M+HCOO]- 308.18674 187.5
[M+CH3COO]- 322.20239 207.3
[M+Na-2H]- 284.16321 165.2
[M]+ 263.18799 169.7
[M]- 263.18909 169.7
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.