CID 53423292

Schembl32689223

Structural Information

Molecular Formula

C₁₅H₂₂O

SMILES

CCCCCC(=CC1CC2CC1C=C2)C=O

InChI

InChI=1S/C15H22O/c1-2-3-4-5-13(11-16)10-15-9-12-6-7-14(15)8-12/h6-7,10-12,14-15H,2-5,8-9H2,1H3

InChIKey

CKQBHUIFSUWVLZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 218.16707 Da
Monoisotopic Mass: 4.3
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]+	219.174346	158.3
[M+Na]+	241.156288	163.9
[M-H]-	217.159794	160.4
[M+NH4]+	236.200893	182.0
[M+K]+	257.130228	160.2
[M+H-H2O]+	201.164330	153.4
[M+HCOO]-	263.165271	178.6
[M+CH3COO]-	277.180921	190.8
[M+Na-2H]-	239.141736	158.3
[M]+	218.16652142	159.2
[M]-	218.16761858	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe