CID 22022900

3-benzylmalate

Structural Information

Molecular Formula
C11H12O5
SMILES
C1=CC=C(C=C1)CC(C(C(=O)O)O)C(=O)O
InChI
InChI=1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)
InChIKey
SDRCJDXJFGYTRZ-UHFFFAOYSA-N
Compound name
2-benzyl-3-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

16
Patents

224.06847 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.07575 148.4
[M+Na]+ 247.05769 156.5
[M+NH4]+ 242.10229 153.2
[M+K]+ 263.03163 154.7
[M-H]- 223.06119 146.1
[M+Na-2H]- 245.04314 150.7
[M]+ 224.06792 148.3
[M]- 224.06902 148.3
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