CID 3050318

66178-06-1

Structural Information

Molecular Formula
C11H12O5
SMILES
C1=CC=C(C=C1)COC(=O)C[C@@H](C(=O)O)O
InChI
InChI=1S/C11H12O5/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,14,15)/t9-/m0/s1
InChIKey
IBFHVVYOZSCYNN-VIFPVBQESA-N
Compound name
(2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

224.06847 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.075746 147.7
[M+Na]+ 247.057688 152.9
[M-H]- 223.061194 148.3
[M+NH4]+ 242.102293 163.9
[M+K]+ 263.031628 151.8
[M+H-H2O]+ 207.065730 141.6
[M+HCOO]- 269.066671 167.1
[M+CH3COO]- 283.082321 182.7
[M+Na-2H]- 245.043136 150.2
[M]+ 224.06792142 148.4
[M]- 224.06901858 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

No literature data available for this compound.

Patent stripe

patents stripe