CID 55298771

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

Structural Information

Molecular Formula
C6H11NO2
SMILES
CC1COCCC(=O)N1
InChI
InChI=1S/C6H11NO2/c1-5-4-9-3-2-6(8)7-5/h5H,2-4H2,1H3,(H,7,8)
InChIKey
ZVNKGZGAANRYQX-UHFFFAOYSA-N
Compound name
3-methyl-1,4-oxazepan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

129.07898 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.086256 120.0
[M+Na]+ 152.068198 124.4
[M-H]- 128.071704 122.2
[M+NH4]+ 147.112803 137.3
[M+K]+ 168.042138 128.6
[M+H-H2O]+ 112.076240 114.3
[M+HCOO]- 174.077181 137.5
[M+CH3COO]- 188.092831 170.2
[M+Na-2H]- 150.053646 126.4
[M]+ 129.07843142 113.3
[M]- 129.07952858 113.3
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