CID 137949921

3,3-dimethyl-1,4-oxazepan-5-one

Structural Information

Molecular Formula
C7H13NO2
SMILES
CC1(COCCC(=O)N1)C
InChI
InChI=1S/C7H13NO2/c1-7(2)5-10-4-3-6(9)8-7/h3-5H2,1-2H3,(H,8,9)
InChIKey
MEVFRFGBYFMIDT-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1,4-oxazepan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

143.09464 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.101916 123.8
[M+Na]+ 166.083858 128.7
[M-H]- 142.087364 126.2
[M+NH4]+ 161.128463 142.5
[M+K]+ 182.057798 132.4
[M+H-H2O]+ 126.091900 118.5
[M+HCOO]- 188.092841 140.9
[M+CH3COO]- 202.108491 172.6
[M+Na-2H]- 164.069306 130.8
[M]+ 143.09409142 117.7
[M]- 143.09518858 117.7
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

No patent data available for this compound.