CID 54575137

2613299-00-4

Structural Information

Molecular Formula
C12H17NO2
SMILES
CC1=CC=C(C=C1)C[C@H](CC(=O)OC)N
InChI
InChI=1S/C12H17NO2/c1-9-3-5-10(6-4-9)7-11(13)8-12(14)15-2/h3-6,11H,7-8,13H2,1-2H3/t11-/m1/s1
InChIKey
LOHMDJMUHOWLHD-LLVKDONJSA-N
Compound name
methyl (3R)-3-amino-4-(4-methylphenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.12593 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 148.3
[M+Na]+ 230.11515 154.3
[M-H]- 206.11865 151.3
[M+NH4]+ 225.15975 166.8
[M+K]+ 246.08909 152.7
[M+H-H2O]+ 190.12319 141.9
[M+HCOO]- 252.12413 170.9
[M+CH3COO]- 266.13978 189.9
[M+Na-2H]- 228.10060 150.9
[M]+ 207.12538 148.7
[M]- 207.12648 148.7
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.