CID 13594

2-cyclohexen-1-one

Structural Information

Molecular Formula
C6H8O
SMILES
C1CC=CC(=O)C1
InChI
InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2
InChIKey
FWFSEYBSWVRWGL-UHFFFAOYSA-N
Compound name
cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

399
References

36261
Patents

96.05752 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 115.4
[M+Na]+ 119.04674 122.3
[M-H]- 95.050244 118.9
[M+NH4]+ 114.09134 138.6
[M+K]+ 135.02068 121.7
[M+H-H2O]+ 79.054780 110.6
[M+HCOO]- 141.05572 138.6
[M+CH3COO]- 155.07137 164.1
[M+Na-2H]- 117.03219 123.4
[M]+ 96.056971 112.1
[M]- 96.058069 112.1
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