CID 86704406

Bicyclo[4.1.0]heptane-3-carbaldehyde

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C1CC2CC2CC1C=O

InChI

InChI=1S/C8H12O/c9-5-6-1-2-7-4-8(7)3-6/h5-8H,1-4H2

InChIKey

POCVPBVIDMXXGU-UHFFFAOYSA-N

Compound name

bicyclo[4.1.0]heptane-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 124.08881 Da
Monoisotopic Mass: 1.6
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]+	125.096086	126.1
[M+Na]+	147.078028	135.1
[M-H]-	123.081534	131.3
[M+NH4]+	142.122633	144.6
[M+K]+	163.051968	132.8
[M+H-H2O]+	107.086070	120.6
[M+HCOO]-	169.087011	147.0
[M+CH3COO]-	183.102661	175.5
[M+Na-2H]-	145.063476	133.2
[M]+	124.08826142	126.3
[M]-	124.08935858	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe