CID 68212152

1,5,2-dioxazepane hydrochloride

Structural Information

Molecular Formula
C4H9NO2
SMILES
C1COCCON1
InChI
InChI=1S/C4H9NO2/c1-2-6-3-4-7-5-1/h5H,1-4H2
InChIKey
BFAAFHBXONZBTO-UHFFFAOYSA-N
Compound name
1,5,2-dioxazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

103.06333 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.070606 112.6
[M+Na]+ 126.052548 115.6
[M-H]- 102.056054 114.8
[M+NH4]+ 121.097153 129.0
[M+K]+ 142.026488 121.4
[M+H-H2O]+ 86.060590 106.6
[M+HCOO]- 148.061531 129.5
[M+CH3COO]- 162.077181 163.4
[M+Na-2H]- 124.037996 122.1
[M]+ 103.06278142 105.6
[M]- 103.06387858 105.6
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