CID 18606879

2,3-epoxyheptanal

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCCC[C@H]1[C@@H](O1)C=O

InChI

InChI=1S/C7H12O2/c1-2-3-4-6-7(5-8)9-6/h5-7H,2-4H2,1H3/t6-,7-/m0/s1

InChIKey

JSGLRFSEKUNPRD-BQBZGAKWSA-N

Compound name

(2R,3S)-3-butyloxirane-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 53
Patents: 128.08372 Da
Monoisotopic Mass: 1.3
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]+	129.09100	125.7
[M+Na]+	151.07294	138.5
[M+NH4]+	146.11754	134.5
[M+K]+	167.04688	134.5
[M-H]-	127.07644	134.7
[M+Na-2H]-	149.05839	132.9
[M]+	128.08317	131.1
[M]-	128.08427	131.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe