CID 14328

1131-62-0

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

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

InChI

InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3

InChIKey

IQZLUWLMQNGTIW-UHFFFAOYSA-N

Compound name

1-(3,4-dimethoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 1819
Patents: 180.07864 Da
Monoisotopic Mass: 1.8
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]+	181.085916	135.2
[M+Na]+	203.067858	144.1
[M-H]-	179.071364	139.5
[M+NH4]+	198.112463	155.7
[M+K]+	219.041798	143.5
[M+H-H2O]+	163.075900	129.7
[M+HCOO]-	225.076841	159.4
[M+CH3COO]-	239.092491	182.7
[M+Na-2H]-	201.053306	140.5
[M]+	180.07809142	139.4
[M]-	180.07918858	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe