CID 139109

Bicyclo[2.2.1]heptan-7-one

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

C1CC2CCC1C2=O

InChI

InChI=1S/C7H10O/c8-7-5-1-2-6(7)4-3-5/h5-6H,1-4H2

InChIKey

ZESXVLLAIXOYKB-UHFFFAOYSA-N

Compound name

bicyclo[2.2.1]heptan-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 110.073166 Da
Monoisotopic Mass: 1.0
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	122.4
[M+Na]+	133.06238	130.4
[M-H]-	109.06589	125.4
[M+NH4]+	128.10699	150.3
[M+K]+	149.03632	129.0
[M+H-H2O]+	93.070426	118.7
[M+HCOO]-	155.07137	144.7
[M+CH3COO]-	169.08702	167.9
[M+Na-2H]-	131.04783	127.2
[M]+	110.07262	120.5
[M]-	110.07371	120.5

Literature stripe

literature stripe

Patent stripe

patents stripe