CID 20594

3-methylcyclopentane-1,2,4-trione

Structural Information

Molecular Formula
C6H6O3
SMILES
CC1C(=O)CC(=O)C1=O
InChI
InChI=1S/C6H6O3/c1-3-4(7)2-5(8)6(3)9/h3H,2H2,1H3
InChIKey
FUWXZDKUAHOVLL-UHFFFAOYSA-N
Compound name
3-methylcyclopentane-1,2,4-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

126.03169 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03897 123.0
[M+Na]+ 149.02091 133.6
[M+NH4]+ 144.06551 130.8
[M+K]+ 164.99485 130.7
[M-H]- 125.02441 123.1
[M+Na-2H]- 147.00636 126.4
[M]+ 126.03114 124.2
[M]- 126.03224 124.2
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