CID 53425086

Dtxsid501209919

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

CC(=CC=O)C1C2CC(C1(C)C)C=C2

InChI

InChI=1S/C13H18O/c1-9(6-7-14)12-10-4-5-11(8-10)13(12,2)3/h4-7,10-12H,8H2,1-3H3

InChIKey

QCXOQARCPZNLPI-UHFFFAOYSA-N

Compound name

3-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)but-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 190.13577 Da
Monoisotopic Mass: 3.1
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]+	191.143046	146.6
[M+Na]+	213.124988	155.1
[M-H]-	189.128494	149.8
[M+NH4]+	208.169593	173.8
[M+K]+	229.098928	151.7
[M+H-H2O]+	173.133030	143.3
[M+HCOO]-	235.133971	167.6
[M+CH3COO]-	249.149621	185.4
[M+Na-2H]-	211.110436	148.5
[M]+	190.13522142	147.5
[M]-	190.13631858	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.