CID 535022

2,2-dimethylcyclobutan-1-one

Structural Information

Molecular Formula
C6H10O
SMILES
CC1(CCC1=O)C
InChI
InChI=1S/C6H10O/c1-6(2)4-3-5(6)7/h3-4H2,1-2H3
InChIKey
DOPFCVBSOPCWAQ-UHFFFAOYSA-N
Compound name
2,2-dimethylcyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

98.073166 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.080442 115.2
[M+Na]+ 121.06238 123.0
[M-H]- 97.065890 119.7
[M+NH4]+ 116.10699 134.4
[M+K]+ 137.03632 125.7
[M+H-H2O]+ 81.070426 107.6
[M+HCOO]- 143.07137 137.9
[M+CH3COO]- 157.08702 170.7
[M+Na-2H]- 119.04783 122.8
[M]+ 98.072617 123.8
[M]- 98.073715 123.8
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