CID 86864

Bicyclo[2.2.1]heptane-2-carbaldehyde

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C1CC2CC1CC2C=O

InChI

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

InChIKey

UAQYREPFSVCDHT-UHFFFAOYSA-N

Compound name

bicyclo[2.2.1]heptane-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 460
Patents: 124.08881 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]+	125.096086	127.1
[M+Na]+	147.078028	134.7
[M-H]-	123.081534	130.0
[M+NH4]+	142.122633	154.5
[M+K]+	163.051968	133.1
[M+H-H2O]+	107.086070	123.3
[M+HCOO]-	169.087011	149.1
[M+CH3COO]-	183.102661	170.9
[M+Na-2H]-	145.063476	131.4
[M]+	124.08826142	125.6
[M]-	124.08935858	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe