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]+ 144.10192 123.8
[M+Na]+ 166.08386 128.7
[M-H]- 142.08736 126.2
[M+NH4]+ 161.12846 142.5
[M+K]+ 182.05780 132.4
[M+H-H2O]+ 126.09190 118.5
[M+HCOO]- 188.09284 140.9
[M+CH3COO]- 202.10849 172.6
[M+Na-2H]- 164.06931 130.8
[M]+ 143.09409 117.7
[M]- 143.09519 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.