CID 53423291

Schembl32689210

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CCC(=CC1CC2CC1C=C2)C=O

InChI

InChI=1S/C12H16O/c1-2-9(8-13)5-12-7-10-3-4-11(12)6-10/h3-5,8,10-12H,2,6-7H2,1H3

InChIKey

ITHIOGMYPOYWSQ-UHFFFAOYSA-N

Compound name

2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 176.12012 Da
Monoisotopic Mass: 2.6
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]+	177.127396	144.0
[M+Na]+	199.109338	151.0
[M-H]-	175.112844	146.7
[M+NH4]+	194.153943	169.4
[M+K]+	215.083278	148.0
[M+H-H2O]+	159.117380	139.7
[M+HCOO]-	221.118321	165.4
[M+CH3COO]-	235.133971	181.8
[M+Na-2H]-	197.094786	145.8
[M]+	176.11957142	144.0
[M]-	176.12066858	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe