CID 19710902

Bicyclo[2.1.1]hexane-1-carbaldehyde

Structural Information

Molecular Formula

C₇H₁₀O

SMILES

C1CC2(CC1C2)C=O

InChI

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

InChIKey

BFNCOQPLXRBAAW-UHFFFAOYSA-N

Compound name

bicyclo[2.1.1]hexane-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 110.073166 Da
Monoisotopic Mass: 0.9
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	116.4
[M+Na]+	133.06238	120.7
[M+NH4]+	128.10699	124.7
[M+K]+	149.03632	118.6
[M-H]-	109.06589	112.3
[M+Na-2H]-	131.04783	115.3
[M]+	110.07262	114.6
[M]-	110.07371	114.6

Literature stripe

literature stripe

Patent stripe

patents stripe