CID 12298579

1,4-oxazepan-3-one

Structural Information

Molecular Formula
C5H9NO2
SMILES
C1CNC(=O)COC1
InChI
InChI=1S/C5H9NO2/c7-5-4-8-3-1-2-6-5/h1-4H2,(H,6,7)
InChIKey
YNHIMQYJCDVCEG-UHFFFAOYSA-N
Compound name
1,4-oxazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

272
Patents

115.06333 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.070606 116.0
[M+Na]+ 138.052548 119.8
[M-H]- 114.056054 118.0
[M+NH4]+ 133.097153 133.5
[M+K]+ 154.026488 124.2
[M+H-H2O]+ 98.060590 110.3
[M+HCOO]- 160.061531 133.7
[M+CH3COO]- 174.077181 166.2
[M+Na-2H]- 136.037996 123.5
[M]+ 115.06278142 108.6
[M]- 115.06387858 108.6
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