CID 22235295

4,4-dimethylcyclohexane-1-carbaldehyde

Structural Information

Molecular Formula
C9H16O
SMILES
CC1(CCC(CC1)C=O)C
InChI
InChI=1S/C9H16O/c1-9(2)5-3-8(7-10)4-6-9/h7-8H,3-6H2,1-2H3
InChIKey
AAEIBLQPASHLSV-UHFFFAOYSA-N
Compound name
4,4-dimethylcyclohexane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

177
Patents

140.12012 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.127396 129.9
[M+Na]+ 163.109338 136.3
[M-H]- 139.112844 133.3
[M+NH4]+ 158.153943 153.7
[M+K]+ 179.083278 135.4
[M+H-H2O]+ 123.117380 125.6
[M+HCOO]- 185.118321 150.6
[M+CH3COO]- 199.133971 174.3
[M+Na-2H]- 161.094786 135.7
[M]+ 140.11957142 126.9
[M]- 140.12066858 126.9
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

patents stripe