CID 13483447

Methyl (2s,3r)-2-(benzylamino)-3-hydroxybutanoate

Structural Information

Molecular Formula
C12H17NO3
SMILES
C[C@H]([C@@H](C(=O)OC)NCC1=CC=CC=C1)O
InChI
InChI=1S/C12H17NO3/c1-9(14)11(12(15)16-2)13-8-10-6-4-3-5-7-10/h3-7,9,11,13-14H,8H2,1-2H3/t9-,11+/m1/s1
InChIKey
VRFBWLFXARAYAP-KOLCDFICSA-N
Compound name
methyl (2S,3R)-2-(benzylamino)-3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

223.12085 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12813 151.9
[M+Na]+ 246.11007 156.1
[M-H]- 222.11357 153.6
[M+NH4]+ 241.15467 168.8
[M+K]+ 262.08401 155.0
[M+H-H2O]+ 206.11811 145.3
[M+HCOO]- 268.11905 172.9
[M+CH3COO]- 282.13470 189.8
[M+Na-2H]- 244.09552 154.5
[M]+ 223.12030 151.8
[M]- 223.12140 151.8
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