CID 6428753

3,3-dimethylcyclohexane-1-carbaldehyde

Structural Information

Molecular Formula
C9H16O
SMILES
CC1(CCCC(C1)C=O)C
InChI
InChI=1S/C9H16O/c1-9(2)5-3-4-8(6-9)7-10/h7-8H,3-6H2,1-2H3
InChIKey
TUXUBPZOTSIPJA-UHFFFAOYSA-N
Compound name
3,3-dimethylcyclohexane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
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

literature stripe

Patent stripe

patents stripe