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

5
Patents

208.07356 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 143.1
[M+Na]+ 231.06278 150.5
[M-H]- 207.06628 144.4
[M+NH4]+ 226.10738 160.7
[M+K]+ 247.03672 148.3
[M+H-H2O]+ 191.07082 137.7
[M+HCOO]- 253.07176 163.3
[M+CH3COO]- 267.08741 182.8
[M+Na-2H]- 229.04823 145.5
[M]+ 208.07301 143.9
[M]- 208.07411 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