CID 3527427

1-(2-hydroxy-5-methylphenyl)-1,3-pentanedione

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CCC(=O)CC(=O)C1=C(C=CC(=C1)C)O

InChI

InChI=1S/C12H14O3/c1-3-9(13)7-12(15)10-6-8(2)4-5-11(10)14/h4-6,14H,3,7H2,1-2H3

InChIKey

ZRNWZWSIKPXODY-UHFFFAOYSA-N

Compound name

1-(2-hydroxy-5-methylphenyl)pentane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 206.0943 Da
Monoisotopic Mass: 2.5
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	143.9
[M+Na]+	229.083518	151.5
[M-H]-	205.087024	146.5
[M+NH4]+	224.128123	162.5
[M+K]+	245.057458	149.4
[M+H-H2O]+	189.091560	138.4
[M+HCOO]-	251.092501	165.1
[M+CH3COO]-	265.108151	186.1
[M+Na-2H]-	227.068966	146.3
[M]+	206.09375142	145.5
[M]-	206.09484858	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe