CID 4680589

Methyl 3-amino-3-(2,4-dimethylphenyl)propanoate hydrochloride

Structural Information

Molecular Formula
C12H17NO2
SMILES
CC1=CC(=C(C=C1)C(CC(=O)OC)N)C
InChI
InChI=1S/C12H17NO2/c1-8-4-5-10(9(2)6-8)11(13)7-12(14)15-3/h4-6,11H,7,13H2,1-3H3
InChIKey
DVOQYEQMVYMSJH-UHFFFAOYSA-N
Compound name
methyl 3-amino-3-(2,4-dimethylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.12593 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 147.6
[M+Na]+ 230.11515 158.6
[M+NH4]+ 225.15975 155.0
[M+K]+ 246.08909 153.4
[M-H]- 206.11865 149.4
[M+Na-2H]- 228.10060 152.6
[M]+ 207.12538 149.5
[M]- 207.12648 149.5
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.