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

279
Patents

115.06333 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.07061 116.0
[M+Na]+ 138.05255 119.8
[M-H]- 114.05605 118.0
[M+NH4]+ 133.09715 133.5
[M+K]+ 154.02649 124.2
[M+H-H2O]+ 98.060590 110.3
[M+HCOO]- 160.06153 133.7
[M+CH3COO]- 174.07718 166.2
[M+Na-2H]- 136.03800 123.5
[M]+ 115.06278 108.6
[M]- 115.06388 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