CID 5282331

2-hydroxy-3-methylbenzalpyruvate

Structural Information

Molecular Formula
C11H10O4
SMILES
CC1=C(C(=CC=C1)/C=C\C(=O)C(=O)O)O
InChI
InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5-
InChIKey
DWONKORAGIKGGD-WAYWQWQTSA-N
Compound name
(Z)-4-(2-hydroxy-3-methylphenyl)-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

206.0579 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.065176 141.8
[M+Na]+ 229.047118 149.6
[M-H]- 205.050624 143.2
[M+NH4]+ 224.091723 159.5
[M+K]+ 245.021058 146.8
[M+H-H2O]+ 189.055160 136.6
[M+HCOO]- 251.056101 162.2
[M+CH3COO]- 265.071751 181.3
[M+Na-2H]- 227.032566 144.2
[M]+ 206.05735142 141.8
[M]- 206.05844858 141.8
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

patents stripe