CID 224471

1-benzoylazepan-2-one

Structural Information

Molecular Formula
C13H15NO2
SMILES
C1CCC(=O)N(CC1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H15NO2/c15-12-9-5-2-6-10-14(12)13(16)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
InChIKey
FEFQUIPMKBPKAR-UHFFFAOYSA-N
Compound name
1-benzoylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2366
Patents

217.11028 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.11756 145.0
[M+Na]+ 240.09950 148.7
[M-H]- 216.10300 150.6
[M+NH4]+ 235.14410 160.5
[M+K]+ 256.07344 150.6
[M+H-H2O]+ 200.10754 138.0
[M+HCOO]- 262.10848 163.4
[M+CH3COO]- 276.12413 187.8
[M+Na-2H]- 238.08495 148.6
[M]+ 217.10973 138.3
[M]- 217.11083 138.3
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