CID 165779308

4-(3,3-dimethylcyclohexyl)butanal

Structural Information

Molecular Formula
C12H22O
SMILES
CC1(CCCC(C1)CCCC=O)C
InChI
InChI=1S/C12H22O/c1-12(2)8-5-7-11(10-12)6-3-4-9-13/h9,11H,3-8,10H2,1-2H3
InChIKey
VKVKCPNKFOQERZ-UHFFFAOYSA-N
Compound name
4-(3,3-dimethylcyclohexyl)butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.16707 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.17435 143.6
[M+Na]+ 205.15629 148.8
[M-H]- 181.15979 146.4
[M+NH4]+ 200.20089 165.7
[M+K]+ 221.13023 147.1
[M+H-H2O]+ 165.16433 138.7
[M+HCOO]- 227.16527 163.3
[M+CH3COO]- 241.18092 183.4
[M+Na-2H]- 203.14174 147.7
[M]+ 182.16652 141.7
[M]- 182.16762 141.7
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.