CID 13394708

Bicyclo[2.2.1]heptane-1-carbaldehyde

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C1CC2(CCC1C2)C=O

InChI

InChI=1S/C8H12O/c9-6-8-3-1-7(5-8)2-4-8/h6-7H,1-5H2

InChIKey

HWSMGEOQSJOPQN-UHFFFAOYSA-N

Compound name

bicyclo[2.2.1]heptane-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 357
Patents: 124.08881 Da
Monoisotopic Mass: 1.5
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]+	125.09609	127.8
[M+Na]+	147.07803	135.4
[M-H]-	123.08153	130.6
[M+NH4]+	142.12263	156.9
[M+K]+	163.05197	133.7
[M+H-H2O]+	107.08607	124.2
[M+HCOO]-	169.08701	149.8
[M+CH3COO]-	183.10266	169.4
[M+Na-2H]-	145.06348	133.6
[M]+	124.08826	126.1
[M]-	124.08936	126.1

Literature stripe

literature stripe

Patent stripe

patents stripe