CID 93619

Schembl23199690

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

CC(=O)C=CC1CC2CC1C=C2

InChI

InChI=1S/C11H14O/c1-8(12)2-4-10-6-9-3-5-11(10)7-9/h2-5,9-11H,6-7H2,1H3

InChIKey

PJNSTJMFXBGTIM-UHFFFAOYSA-N

Compound name

4-(2-bicyclo[2.2.1]hept-5-enyl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 162.10446 Da
Monoisotopic Mass: 2.1
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]+	163.111736	139.3
[M+Na]+	185.093678	146.7
[M-H]-	161.097184	142.1
[M+NH4]+	180.138283	165.2
[M+K]+	201.067618	144.0
[M+H-H2O]+	145.101720	135.1
[M+HCOO]-	207.102661	160.9
[M+CH3COO]-	221.118311	178.8
[M+Na-2H]-	183.079126	141.6
[M]+	162.10391142	138.8
[M]-	162.10500858	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe