CID 12218833

1,3-oxazepan-2-one

Structural Information

Molecular Formula
C5H9NO2
SMILES
C1CCOC(=O)NC1
InChI
InChI=1S/C5H9NO2/c7-5-6-3-1-2-4-8-5/h1-4H2,(H,6,7)
InChIKey
REFAMVPQJHXFFM-UHFFFAOYSA-N
Compound name
1,3-oxazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

265
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

literature stripe

Patent stripe

patents stripe