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
9
Annotation Hits

894
References

72085
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

literature stripe

Patent stripe

patents stripe