CID 42553293

902836-60-6

Structural Information

Molecular Formula

C₁₂H₁₃ClO₂

SMILES

C1COCCC1(C=O)C2=CC(=CC=C2)Cl

InChI

InChI=1S/C12H13ClO2/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8-9H,4-7H2

InChIKey

DGVXFYWXCMGXSF-UHFFFAOYSA-N

Compound name

4-(3-chlorophenyl)oxane-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 224.06041 Da
Monoisotopic Mass: 2.1
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]+	225.06769	146.8
[M+Na]+	247.04963	154.2
[M-H]-	223.05313	153.7
[M+NH4]+	242.09423	166.2
[M+K]+	263.02357	151.3
[M+H-H2O]+	207.05767	141.1
[M+HCOO]-	269.05861	162.7
[M+CH3COO]-	283.07426	184.7
[M+Na-2H]-	245.03508	153.7
[M]+	224.05986	146.4
[M]-	224.06096	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe