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

5
Annotation Hits: 3
References: 1606
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	123.5
[M+Na]+	135.07803	130.8
[M-H]-	111.08153	123.9
[M+NH4]+	130.12263	146.5
[M+K]+	151.05197	130.2
[M+H-H2O]+	95.086070	119.3
[M+HCOO]-	157.08701	146.7
[M+CH3COO]-	171.10266	170.6
[M+Na-2H]-	133.06348	129.0
[M]+	112.08826	124.5
[M]-	112.08936	124.5

Literature stripe

literature stripe

Patent stripe

patents stripe