CID 21396700

3,5-dimethylcyclohexane-1-carbaldehyde

Structural Information

Molecular Formula
C9H16O
SMILES
CC1CC(CC(C1)C=O)C
InChI
InChI=1S/C9H16O/c1-7-3-8(2)5-9(4-7)6-10/h6-9H,3-5H2,1-2H3
InChIKey
QUUHIGZNKCUPOP-UHFFFAOYSA-N
Compound name
3,5-dimethylcyclohexane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

140.12012 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.127396 129.9
[M+Na]+ 163.109338 136.4
[M-H]- 139.112844 133.2
[M+NH4]+ 158.153943 151.9
[M+K]+ 179.083278 135.2
[M+H-H2O]+ 123.117380 125.0
[M+HCOO]- 185.118321 150.5
[M+CH3COO]- 199.133971 175.9
[M+Na-2H]- 161.094786 133.9
[M]+ 140.11957142 127.0
[M]- 140.12066858 127.0
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