CID 4424997

85699-00-9

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

CC(=O)C1=CC=C(C=C1)OCOC

InChI

InChI=1S/C10H12O3/c1-8(11)9-3-5-10(6-4-9)13-7-12-2/h3-6H,7H2,1-2H3

InChIKey

COTFBXSDYIBTBH-UHFFFAOYSA-N

Compound name

1-[4-(methoxymethoxy)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 180.07864 Da
Monoisotopic Mass: 1.7
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	136.2
[M+Na]+	203.067858	144.1
[M-H]-	179.071364	140.1
[M+NH4]+	198.112463	156.4
[M+K]+	219.041798	143.5
[M+H-H2O]+	163.075900	130.4
[M+HCOO]-	225.076841	160.4
[M+CH3COO]-	239.092491	181.5
[M+Na-2H]-	201.053306	142.1
[M]+	180.07809142	140.0
[M]-	180.07918858	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe