CID 182007

845-765-9

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

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

InChI

InChI=1S/C11H12O2/c1-9(12)6-7-10-4-3-5-11(8-10)13-2/h3-8H,1-2H3

InChIKey

NGEZPLCPKXKLQQ-UHFFFAOYSA-N

Compound name

4-(3-methoxyphenyl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 176.08372 Da
Monoisotopic Mass: 2.2
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]+	177.09100	136.4
[M+Na]+	199.07294	144.4
[M-H]-	175.07644	140.3
[M+NH4]+	194.11754	156.9
[M+K]+	215.04688	142.4
[M+H-H2O]+	159.08098	130.8
[M+HCOO]-	221.08192	160.3
[M+CH3COO]-	235.09757	180.9
[M+Na-2H]-	197.05839	141.8
[M]+	176.08317	138.3
[M]-	176.08427	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe