CID 15024254

3-oxetanone

Structural Information

Molecular Formula
C3H4O2
SMILES
C1C(=O)CO1
InChI
InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2
InChIKey
ROADCYAOHVSOLQ-UHFFFAOYSA-N
Compound name
oxetan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

9300
Patents

72.021126 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 73.028402 101.2
[M+Na]+ 95.010344 108.4
[M-H]- 71.013850 105.9
[M+NH4]+ 90.054949 117.9
[M+K]+ 110.98428 113.3
[M+H-H2O]+ 55.018386 92.4
[M+HCOO]- 117.01933 124.3
[M+CH3COO]- 131.03498 163.0
[M+Na-2H]- 92.995792 111.4
[M]+ 72.020577 110.1
[M]- 72.021675 110.1
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