CID 70723

2-cyclohepten-1-one

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

C1CCC(=O)C=CC1

InChI

InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h3,5H,1-2,4,6H2

InChIKey

WZCRDVTWUYLPTR-UHFFFAOYSA-N

Compound name

cyclohept-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 15
References: 998
Patents: 110.073166 Da
Monoisotopic Mass: 1.4
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]+	111.08044	118.3
[M+Na]+	133.06238	128.3
[M+NH4]+	128.10699	127.0
[M+K]+	149.03632	123.8
[M-H]-	109.06589	120.4
[M+Na-2H]-	131.04783	125.3
[M]+	110.07262	120.3
[M]-	110.07371	120.3

Literature stripe

literature stripe

Patent stripe

patents stripe