CID 203886

15451-07-7

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CC(=O)C(CC1=CC=C(C=C1)O)C(=O)C

InChI

InChI=1S/C12H14O3/c1-8(13)12(9(2)14)7-10-3-5-11(15)6-4-10/h3-6,12,15H,7H2,1-2H3

InChIKey

MBZXRIRFJPWKHP-UHFFFAOYSA-N

Compound name

3-[(4-hydroxyphenyl)methyl]pentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 206.0943 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	207.101576	144.8
[M+Na]+	229.083518	151.1
[M-H]-	205.087024	147.1
[M+NH4]+	224.128123	162.9
[M+K]+	245.057458	149.5
[M+H-H2O]+	189.091560	139.1
[M+HCOO]-	251.092501	165.0
[M+CH3COO]-	265.108151	185.9
[M+Na-2H]-	227.068966	146.6
[M]+	206.09375142	145.3
[M]-	206.09484858	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe