CID 57356666

Ns00066725

Structural Information

Molecular Formula
C12H20O
SMILES
CC(CC1=CCCCCCC1)C=O
InChI
InChI=1S/C12H20O/c1-11(10-13)9-12-7-5-3-2-4-6-8-12/h7,10-11H,2-6,8-9H2,1H3
InChIKey
KEEMHCSHXIQTKW-UHFFFAOYSA-N
Compound name
3-(cycloocten-1-yl)-2-methylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.15141 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.158686 147.9
[M+Na]+ 203.140628 151.6
[M-H]- 179.144134 149.3
[M+NH4]+ 198.185233 156.9
[M+K]+ 219.114568 151.9
[M+H-H2O]+ 163.148670 144.4
[M+HCOO]- 225.149611 156.8
[M+CH3COO]- 239.165261 222.1
[M+Na-2H]- 201.126076 147.8
[M]+ 180.15086142 146.6
[M]- 180.15195858 146.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.