CID 5282333

2-hydroxy-4-hydroxymethylbenzalpyruvate

Structural Information

Molecular Formula
C11H10O5
SMILES
C1=CC(=C(C=C1CO)O)/C=C\C(=O)C(=O)O
InChI
InChI=1S/C11H10O5/c12-6-7-1-2-8(10(14)5-7)3-4-9(13)11(15)16/h1-5,12,14H,6H2,(H,15,16)/b4-3-
InChIKey
OQOCDFNWSBHKBA-ARJAWSKDSA-N
Compound name
(Z)-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

222.05283 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.060106 145.5
[M+Na]+ 245.042048 152.6
[M-H]- 221.045554 145.3
[M+NH4]+ 240.086653 161.6
[M+K]+ 261.015988 149.6
[M+H-H2O]+ 205.050090 140.1
[M+HCOO]- 267.051031 164.5
[M+CH3COO]- 281.066681 181.1
[M+Na-2H]- 243.027496 147.3
[M]+ 222.05228142 145.0
[M]- 222.05337858 145.0
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