CID 54575085

2728727-42-0

Structural Information

Molecular Formula
C12H17NO3
SMILES
COC1=CC=C(C=C1)C[C@H](CC(=O)OC)N
InChI
InChI=1S/C12H17NO3/c1-15-11-5-3-9(4-6-11)7-10(13)8-12(14)16-2/h3-6,10H,7-8,13H2,1-2H3/t10-/m1/s1
InChIKey
VEXRGRMUCXWTMY-SNVBAGLBSA-N
Compound name
methyl (3R)-3-amino-4-(4-methoxyphenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

223.12085 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12813 151.3
[M+Na]+ 246.11007 157.1
[M-H]- 222.11357 154.2
[M+NH4]+ 241.15467 169.0
[M+K]+ 262.08401 156.1
[M+H-H2O]+ 206.11811 144.6
[M+HCOO]- 268.11905 174.1
[M+CH3COO]- 282.13470 192.0
[M+Na-2H]- 244.09552 153.8
[M]+ 223.12030 153.1
[M]- 223.12140 153.1
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

patents stripe