CID 5364578

3-hepten-2-one

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CCC/C=C/C(=O)C

InChI

InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+

InChIKey

JHHZQADGLDKIPM-AATRIKPKSA-N

Compound name

(E)-hept-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 1532
Patents: 112.08881 Da
Monoisotopic Mass: 1.7
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]+	113.09609	124.6
[M+Na]+	135.07803	135.3
[M+NH4]+	130.12263	132.7
[M+K]+	151.05197	129.2
[M-H]-	111.08153	124.1
[M+Na-2H]-	133.06348	128.5
[M]+	112.08826	125.8
[M]-	112.08936	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe