CID 77727

Cyclohex-3-en-1-one

Structural Information

Molecular Formula
C6H8O
SMILES
C1CC(=O)CC=C1
InChI
InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h1-2H,3-5H2
InChIKey
VNLZLLDMKRKVEX-UHFFFAOYSA-N
Compound name
cyclohex-3-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5648
Patents

96.05752 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 115.4
[M+Na]+ 119.046738 122.3
[M-H]- 95.050244 118.9
[M+NH4]+ 114.091343 138.6
[M+K]+ 135.020678 121.7
[M+H-H2O]+ 79.054780 110.6
[M+HCOO]- 141.055721 138.6
[M+CH3COO]- 155.071371 164.1
[M+Na-2H]- 117.032186 123.4
[M]+ 96.05697142 112.1
[M]- 96.05806858 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