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 110.4
[M+Na]+ 121.02600 118.8
[M-H]- 97.029504 114.9
[M+NH4]+ 116.07060 127.7
[M+K]+ 136.99994 121.6
[M+H-H2O]+ 81.034040 101.8
[M+HCOO]- 143.03498 133.8
[M+CH3COO]- 157.05063 170.3
[M+Na-2H]- 119.01145 116.9
[M]+ 98.036231 119.4
[M]- 98.037329 119.4
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