CID 155822076

2503203-03-8

Structural Information

Molecular Formula
C12H17NO3
SMILES
CC1=CC(=C(C(=C1)O)CC(C(=O)OC)N)C
InChI
InChI=1S/C12H17NO3/c1-7-4-8(2)9(11(14)5-7)6-10(13)12(15)16-3/h4-5,10,14H,6,13H2,1-3H3
InChIKey
CLRSZVWSTFJKSE-UHFFFAOYSA-N
Compound name
methyl 2-amino-3-(2-hydroxy-4,6-dimethylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.12085 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12813 150.7
[M+Na]+ 246.11007 158.0
[M-H]- 222.11357 153.0
[M+NH4]+ 241.15467 168.3
[M+K]+ 262.08401 156.2
[M+H-H2O]+ 206.11811 144.8
[M+HCOO]- 268.11905 172.0
[M+CH3COO]- 282.13470 192.1
[M+Na-2H]- 244.09552 151.4
[M]+ 223.12030 151.4
[M]- 223.12140 151.4
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.