CID 57367240

1188264-44-9

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

C1C(CO1)(COCC2=CC=CC=C2)C=O

InChI

InChI=1S/C12H14O3/c13-7-12(9-15-10-12)8-14-6-11-4-2-1-3-5-11/h1-5,7H,6,8-10H2

InChIKey

HAVALIYGOPFYTR-UHFFFAOYSA-N

Compound name

3-(phenylmethoxymethyl)oxetane-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 206.0943 Da
Monoisotopic Mass: 0.5
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]+	207.101576	138.7
[M+Na]+	229.083518	144.5
[M-H]-	205.087024	145.8
[M+NH4]+	224.128123	151.6
[M+K]+	245.057458	147.1
[M+H-H2O]+	189.091560	128.0
[M+HCOO]-	251.092501	160.7
[M+CH3COO]-	265.108151	186.6
[M+Na-2H]-	227.068966	147.4
[M]+	206.09375142	150.0
[M]-	206.09484858	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe