CID 25243507

2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid

Structural Information

Molecular Formula
C11H12O6
SMILES
C1=CC(=CC=C1C[C@](CC(=O)O)(C(=O)O)O)O
InChI
InChI=1S/C11H12O6/c12-8-3-1-7(2-4-8)5-11(17,10(15)16)6-9(13)14/h1-4,12,17H,5-6H2,(H,13,14)(H,15,16)/t11-/m0/s1
InChIKey
XLGKDRSWPCQYAB-NSHDSACASA-N
Compound name
(2S)-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

13
Patents

240.06339 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.070666 149.8
[M+Na]+ 263.052608 155.4
[M-H]- 239.056114 148.0
[M+NH4]+ 258.097213 164.1
[M+K]+ 279.026548 153.3
[M+H-H2O]+ 223.060650 144.6
[M+HCOO]- 285.061591 165.7
[M+CH3COO]- 299.077241 181.7
[M+Na-2H]- 261.038056 152.9
[M]+ 240.06284142 148.8
[M]- 240.06393858 148.8
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

No patent data available for this compound.