CID 3050318

(s)-alpha-benzylmalic acid

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

15
Patents

224.06847 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.07575 147.7
[M+Na]+ 247.05769 152.9
[M-H]- 223.06119 148.3
[M+NH4]+ 242.10229 163.9
[M+K]+ 263.03163 151.8
[M+H-H2O]+ 207.06573 141.6
[M+HCOO]- 269.06667 167.1
[M+CH3COO]- 283.08232 182.7
[M+Na-2H]- 245.04314 150.2
[M]+ 224.06792 148.4
[M]- 224.06902 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