CID 7768

Azepan-2-one

Structural Information

Molecular Formula
C6H11NO
SMILES
C1CCC(=O)NCC1
InChI
InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
InChIKey
JBKVHLHDHHXQEQ-UHFFFAOYSA-N
Compound name
azepan-2-one
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

894
References

78520
Patents

113.08406 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.09134 118.2
[M+Na]+ 136.07328 121.6
[M-H]- 112.07678 119.4
[M+NH4]+ 131.11788 137.0
[M+K]+ 152.04722 124.5
[M+H-H2O]+ 96.081320 112.6
[M+HCOO]- 158.08226 136.3
[M+CH3COO]- 172.09791 167.3
[M+Na-2H]- 134.05873 124.3
[M]+ 113.08351 109.2
[M]- 113.08461 109.2
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.