CID 11170973

4-oxocyclohexane-1-carbaldehyde

Structural Information

Molecular Formula
C7H10O2
SMILES
C1CC(=O)CCC1C=O
InChI
InChI=1S/C7H10O2/c8-5-6-1-3-7(9)4-2-6/h5-6H,1-4H2
InChIKey
SFNKUFOBKQJUEB-UHFFFAOYSA-N
Compound name
4-oxocyclohexane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

147
Patents

126.06808 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 123.1
[M+Na]+ 149.05730 129.8
[M-H]- 125.06080 126.5
[M+NH4]+ 144.10190 145.2
[M+K]+ 165.03124 129.0
[M+H-H2O]+ 109.06534 118.2
[M+HCOO]- 171.06628 144.9
[M+CH3COO]- 185.08193 169.7
[M+Na-2H]- 147.04275 128.9
[M]+ 126.06753 119.9
[M]- 126.06863 119.9
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