CID 6444055

4,5-epoxy-2-heptenal

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

CCC1C(O1)/C=C/C=O

InChI

InChI=1S/C7H10O2/c1-2-6-7(9-6)4-3-5-8/h3-7H,2H2,1H3/b4-3+

InChIKey

PGTKHYGKDOAHEN-ONEGZZNKSA-N

Compound name

(E)-3-(3-ethyloxiran-2-yl)prop-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 1
Patents: 126.06808 Da
Monoisotopic Mass: 0.6
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]+	127.07536	125.9
[M+Na]+	149.05730	136.4
[M-H]-	125.06080	131.7
[M+NH4]+	144.10190	142.5
[M+K]+	165.03124	135.4
[M+H-H2O]+	109.06534	120.3
[M+HCOO]-	171.06628	149.5
[M+CH3COO]-	185.08193	174.9
[M+Na-2H]-	147.04275	133.5
[M]+	126.06753	131.2
[M]-	126.06863	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe