CID 48385

Ethyl 4-amino-2-(3,4-xylyl)butyrate hydrochloride

Structural Information

Molecular Formula
C14H21NO2
SMILES
CCOC(=O)C(CCN)C1=CC(=C(C=C1)C)C
InChI
InChI=1S/C14H21NO2/c1-4-17-14(16)13(7-8-15)12-6-5-10(2)11(3)9-12/h5-6,9,13H,4,7-8,15H2,1-3H3
InChIKey
IGVMTOCIKLSXKF-UHFFFAOYSA-N
Compound name
ethyl 4-amino-2-(3,4-dimethylphenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

235.15723 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.16451 157.0
[M+Na]+ 258.14645 163.1
[M-H]- 234.14995 160.0
[M+NH4]+ 253.19105 174.7
[M+K]+ 274.12039 161.0
[M+H-H2O]+ 218.15449 150.5
[M+HCOO]- 280.15543 179.0
[M+CH3COO]- 294.17108 197.2
[M+Na-2H]- 256.13190 157.8
[M]+ 235.15668 158.6
[M]- 235.15778 158.6
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.