CID 17691

3-methyl-2-cyclopenten-1-one

Structural Information

Molecular Formula
C6H8O
SMILES
CC1=CC(=O)CC1
InChI
InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
InChIKey
CHCCBPDEADMNCI-UHFFFAOYSA-N
Compound name
3-methylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

5
References

1721
Patents

96.05752 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 115.5
[M+Na]+ 119.04674 124.4
[M-H]- 95.050244 119.6
[M+NH4]+ 114.09134 140.9
[M+K]+ 135.02068 123.7
[M+H-H2O]+ 79.054780 111.2
[M+HCOO]- 141.05572 140.8
[M+CH3COO]- 155.07137 165.0
[M+Na-2H]- 117.03219 121.5
[M]+ 96.056971 114.7
[M]- 96.058069 114.7
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