CID 301897

3,3,7,7-tetramethyl-1,2-oxazepan-5-one

Structural Information

Molecular Formula
C9H17NO2
SMILES
CC1(CC(=O)CC(ON1)(C)C)C
InChI
InChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)12-10-8/h10H,5-6H2,1-4H3
InChIKey
YUARUBGPNUEQBK-UHFFFAOYSA-N
Compound name
3,3,7,7-tetramethyloxazepan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.12593 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.13321 129.8
[M+Na]+ 194.11515 135.6
[M-H]- 170.11865 132.6
[M+NH4]+ 189.15975 149.6
[M+K]+ 210.08909 138.9
[M+H-H2O]+ 154.12319 125.0
[M+HCOO]- 216.12413 146.2
[M+CH3COO]- 230.13978 179.2
[M+Na-2H]- 192.10060 136.4
[M]+ 171.12538 125.1
[M]- 171.12648 125.1
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

No patent data available for this compound.