CID 104679607

3-(oxan-4-yl)azepan-2-one

Structural Information

Molecular Formula
C11H19NO2
SMILES
C1CCNC(=O)C(C1)C2CCOCC2
InChI
InChI=1S/C11H19NO2/c13-11-10(3-1-2-6-12-11)9-4-7-14-8-5-9/h9-10H,1-8H2,(H,12,13)
InChIKey
DJMUFVFTBFUPMV-UHFFFAOYSA-N
Compound name
3-(oxan-4-yl)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.14159 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.14887 142.4
[M+Na]+ 220.13081 143.3
[M-H]- 196.13431 146.2
[M+NH4]+ 215.17541 156.4
[M+K]+ 236.10475 145.9
[M+H-H2O]+ 180.13885 135.2
[M+HCOO]- 242.13979 155.5
[M+CH3COO]- 256.15544 181.5
[M+Na-2H]- 218.11626 145.4
[M]+ 197.14104 130.9
[M]- 197.14214 130.9
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.