CID 3815001

3-chloro-1-(4-fluorobenzoyl)azepan-2-one

Structural Information

Molecular Formula
C13H13ClFNO2
SMILES
C1CCN(C(=O)C(C1)Cl)C(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C13H13ClFNO2/c14-11-3-1-2-8-16(13(11)18)12(17)9-4-6-10(15)7-5-9/h4-7,11H,1-3,8H2
InChIKey
ZDZPKOJQLFUYSO-UHFFFAOYSA-N
Compound name
3-chloro-1-(4-fluorobenzoyl)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.0619 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.06918 151.0
[M+Na]+ 292.05112 158.0
[M-H]- 268.05462 155.6
[M+NH4]+ 287.09572 166.0
[M+K]+ 308.02506 158.1
[M+H-H2O]+ 252.05916 143.4
[M+HCOO]- 314.06010 164.3
[M+CH3COO]- 328.07575 196.1
[M+Na-2H]- 290.03657 152.6
[M]+ 269.06135 146.0
[M]- 269.06245 146.0
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

No patent data available for this compound.