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]+ 130.08626 120.0
[M+Na]+ 152.06820 124.4
[M-H]- 128.07170 122.2
[M+NH4]+ 147.11280 137.3
[M+K]+ 168.04214 128.6
[M+H-H2O]+ 112.07624 114.3
[M+HCOO]- 174.07718 137.5
[M+CH3COO]- 188.09283 170.2
[M+Na-2H]- 150.05365 126.4
[M]+ 129.07843 113.3
[M]- 129.07953 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