CID 440386

Benzyl (2r,3s)-2-methyl-3-hydroxybutanoate

Structural Information

Molecular Formula
C12H16O3
SMILES
C[C@H]([C@H](C)O)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1
InChIKey
VDARBCCMTDKLBW-ZJUUUORDSA-N
Compound name
benzyl (2R,3S)-3-hydroxy-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

208.10994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 147.6
[M+Na]+ 231.099158 152.8
[M-H]- 207.102664 149.5
[M+NH4]+ 226.143763 165.5
[M+K]+ 247.073098 151.7
[M+H-H2O]+ 191.107200 141.6
[M+HCOO]- 253.108141 167.6
[M+CH3COO]- 267.123791 184.9
[M+Na-2H]- 229.084606 150.0
[M]+ 208.10939142 148.4
[M]- 208.11048858 148.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe