CID 3693881

4-(2-hydroxy-4-methylphenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C11H12O4
SMILES
CC1=CC(=C(C=C1)C(=O)CCC(=O)O)O
InChI
InChI=1S/C11H12O4/c1-7-2-3-8(10(13)6-7)9(12)4-5-11(14)15/h2-3,6,13H,4-5H2,1H3,(H,14,15)
InChIKey
VEMILKYHFUPAJA-UHFFFAOYSA-N
Compound name
4-(2-hydroxy-4-methylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

208.07356 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.080836 143.1
[M+Na]+ 231.062778 150.5
[M-H]- 207.066284 144.4
[M+NH4]+ 226.107383 160.7
[M+K]+ 247.036718 148.3
[M+H-H2O]+ 191.070820 137.7
[M+HCOO]- 253.071761 163.3
[M+CH3COO]- 267.087411 182.8
[M+Na-2H]- 229.048226 145.5
[M]+ 208.07301142 143.9
[M]- 208.07410858 143.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe