CID 15546763

5-methyl-2-oxocyclohexane-1-carbaldehyde

Structural Information

Molecular Formula
C8H12O2
SMILES
CC1CCC(=O)C(C1)C=O
InChI
InChI=1S/C8H12O2/c1-6-2-3-8(10)7(4-6)5-9/h5-7H,2-4H2,1H3
InChIKey
ITPAXHMRAZLLJP-UHFFFAOYSA-N
Compound name
5-methyl-2-oxocyclohexane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

140.08372 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 126.8
[M+Na]+ 163.072938 134.0
[M-H]- 139.076444 130.4
[M+NH4]+ 158.117543 148.7
[M+K]+ 179.046878 133.0
[M+H-H2O]+ 123.080980 122.1
[M+HCOO]- 185.081921 148.3
[M+CH3COO]- 199.097571 173.9
[M+Na-2H]- 161.058386 131.5
[M]+ 140.08317142 124.4
[M]- 140.08426858 124.4
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