CID 3021829

91471-08-8

Structural Information

Molecular Formula

C₁₃H₁₆O₄

SMILES

COC1=C(C=CC(=C1)C=O)OC2CCCCO2

InChI

InChI=1S/C13H16O4/c1-15-12-8-10(9-14)5-6-11(12)17-13-4-2-3-7-16-13/h5-6,8-9,13H,2-4,7H2,1H3

InChIKey

LLTXNXRCBBBYKB-UHFFFAOYSA-N

Compound name

3-methoxy-4-(oxan-2-yloxy)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 236.10486 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]+	237.112136	150.7
[M+Na]+	259.094078	156.7
[M-H]-	235.097584	157.6
[M+NH4]+	254.138683	166.8
[M+K]+	275.068018	156.3
[M+H-H2O]+	219.102120	143.3
[M+HCOO]-	281.103061	171.3
[M+CH3COO]-	295.118711	189.8
[M+Na-2H]-	257.079526	155.9
[M]+	236.10431142	151.6
[M]-	236.10540858	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe