CID 20073712

2-methylcyclobutane-1,3-dione

Structural Information

Molecular Formula
C5H6O2
SMILES
CC1C(=O)CC1=O
InChI
InChI=1S/C5H6O2/c1-3-4(6)2-5(3)7/h3H,2H2,1H3
InChIKey
MCLLPCXNDGZJCL-UHFFFAOYSA-N
Compound name
2-methylcyclobutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

98.03678 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.044056 115.8
[M+Na]+ 121.02600 123.0
[M+NH4]+ 116.07060 120.3
[M+K]+ 136.99994 120.0
[M-H]- 97.029504 113.9
[M+Na-2H]- 119.01145 118.4
[M]+ 98.036231 114.9
[M]- 98.037329 114.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe