CID 61209

3-methylcyclopentane-1,2-dione

Structural Information

Molecular Formula
C6H8O2
SMILES
CC1CCC(=O)C1=O
InChI
InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
InChIKey
OACYKCIZDVVNJL-UHFFFAOYSA-N
Compound name
3-methylcyclopentane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

24
References

2776
Patents

112.05243 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.05971 118.5
[M+Na]+ 135.04165 127.4
[M-H]- 111.04515 122.5
[M+NH4]+ 130.08625 143.3
[M+K]+ 151.01559 126.8
[M+H-H2O]+ 95.049690 114.4
[M+HCOO]- 157.05063 142.6
[M+CH3COO]- 171.06628 167.6
[M+Na-2H]- 133.02710 122.9
[M]+ 112.05188 117.3
[M]- 112.05298 117.3
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