CID 70311

938-45-4

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

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

InChI

InChI=1S/C10H12O2/c1-3-9(11)8-6-7(2)4-5-10(8)12/h4-6,12H,3H2,1-2H3

InChIKey

CXZJBPYDVCLMFX-UHFFFAOYSA-N

Compound name

1-(2-hydroxy-5-methylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 31
Patents: 164.08372 Da
Monoisotopic Mass: 2.9
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]+	165.09100	132.9
[M+Na]+	187.07294	141.4
[M-H]-	163.07644	135.8
[M+NH4]+	182.11754	153.4
[M+K]+	203.04688	139.4
[M+H-H2O]+	147.08098	127.9
[M+HCOO]-	209.08192	155.4
[M+CH3COO]-	223.09757	178.0
[M+Na-2H]-	185.05839	137.6
[M]+	164.08317	133.7
[M]-	164.08427	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe