CID 14836307

Spiro[5.6]dodec-1-en-3-one

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

C1CCCC2(CC1)CCC(=O)C=C2

InChI

InChI=1S/C12H18O/c13-11-5-9-12(10-6-11)7-3-1-2-4-8-12/h5,9H,1-4,6-8,10H2

InChIKey

RZRPUPUCOQSGKS-UHFFFAOYSA-N

Compound name

spiro[5.6]dodec-4-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 178.13577 Da
Monoisotopic Mass: 3.7
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]+	179.14305	138.0
[M+Na]+	201.12499	140.5
[M-H]-	177.12849	143.4
[M+NH4]+	196.16959	158.2
[M+K]+	217.09893	141.5
[M+H-H2O]+	161.13303	132.9
[M+HCOO]-	223.13397	155.5
[M+CH3COO]-	237.14962	149.2
[M+Na-2H]-	199.11044	143.1
[M]+	178.13522	128.0
[M]-	178.13632	128.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe