CID 3403474

1-(2-hydroxy-4-methylphenyl)-1,3-butanedione

Structural Information

Molecular Formula
C11H12O3
SMILES
CC1=CC(=C(C=C1)C(=O)CC(=O)C)O
InChI
InChI=1S/C11H12O3/c1-7-3-4-9(10(13)5-7)11(14)6-8(2)12/h3-5,13H,6H2,1-2H3
InChIKey
KGENMBQDEHJPNS-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-4-methylphenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

192.07864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 139.2
[M+Na]+ 215.06786 147.2
[M-H]- 191.07136 142.0
[M+NH4]+ 210.11246 158.3
[M+K]+ 231.04180 145.3
[M+H-H2O]+ 175.07590 133.9
[M+HCOO]- 237.07684 160.7
[M+CH3COO]- 251.09249 183.1
[M+Na-2H]- 213.05331 142.1
[M]+ 192.07809 140.4
[M]- 192.07919 140.4
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