CID 219388

3',5'-dimethoxyvalerophenone

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCCCC(=O)C1=CC(=CC(=C1)OC)OC

InChI

InChI=1S/C13H18O3/c1-4-5-6-13(14)10-7-11(15-2)9-12(8-10)16-3/h7-9H,4-6H2,1-3H3

InChIKey

XAOSSZOACCZAPC-UHFFFAOYSA-N

Compound name

1-(3,5-dimethoxyphenyl)pentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 222.1256 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]+	223.13288	149.5
[M+Na]+	245.11482	157.0
[M-H]-	221.11832	153.2
[M+NH4]+	240.15942	168.3
[M+K]+	261.08876	155.7
[M+H-H2O]+	205.12286	143.3
[M+HCOO]-	267.12380	172.7
[M+CH3COO]-	281.13945	191.7
[M+Na-2H]-	243.10027	153.1
[M]+	222.12505	154.7
[M]-	222.12615	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe