CID 152197

2-benzyl-2-hydroxybutanedioic acid

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

1
References

58
Patents

224.06847 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.075746 147.4
[M+Na]+ 247.057688 152.7
[M-H]- 223.061194 146.7
[M+NH4]+ 242.102293 162.9
[M+K]+ 263.031628 150.6
[M+H-H2O]+ 207.065730 142.1
[M+HCOO]- 269.066671 164.6
[M+CH3COO]- 283.082321 180.4
[M+Na-2H]- 245.043136 151.5
[M]+ 224.06792142 146.4
[M]- 224.06901858 146.4
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