CID 18233

1,4-dioxan-2-one

Structural Information

Molecular Formula
C4H6O3
SMILES
C1COC(=O)CO1
InChI
InChI=1S/C4H6O3/c5-4-3-6-1-2-7-4/h1-3H2
InChIKey
VPVXHAANQNHFSF-UHFFFAOYSA-N
Compound name
1,4-dioxan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

40
References

38916
Patents

102.03169 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.03897 114.2
[M+Na]+ 125.02091 121.0
[M-H]- 101.02441 119.0
[M+NH4]+ 120.06551 134.5
[M+K]+ 140.99485 123.9
[M+H-H2O]+ 85.028950 109.4
[M+HCOO]- 147.02989 135.2
[M+CH3COO]- 161.04554 162.5
[M+Na-2H]- 123.00636 124.3
[M]+ 102.03114 113.0
[M]- 102.03224 113.0
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