CID 282191

1-benzoyl-3-chloroazepan-2-one

Structural Information

Molecular Formula
C13H14ClNO2
SMILES
C1CCN(C(=O)C(C1)Cl)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H14ClNO2/c14-11-8-4-5-9-15(13(11)17)12(16)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKey
FCTCNPMPXQXJOV-UHFFFAOYSA-N
Compound name
1-benzoyl-3-chloroazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

251.0713 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.07858 150.6
[M+Na]+ 274.06052 156.7
[M-H]- 250.06402 156.2
[M+NH4]+ 269.10512 166.1
[M+K]+ 290.03446 157.0
[M+H-H2O]+ 234.06856 143.7
[M+HCOO]- 296.06950 164.8
[M+CH3COO]- 310.08515 192.5
[M+Na-2H]- 272.04597 153.2
[M]+ 251.07075 146.2
[M]- 251.07185 146.2
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