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

37
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]+ 121.025998 118.8
[M-H]- 97.029504 114.9
[M+NH4]+ 116.070603 127.7
[M+K]+ 136.999938 121.6
[M+H-H2O]+ 81.034040 101.8
[M+HCOO]- 143.034981 133.8
[M+CH3COO]- 157.050631 170.3
[M+Na-2H]- 119.011446 116.9
[M]+ 98.03623142 119.4
[M]- 98.03732858 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