CID 675526

Azepane-1-carboxylic acid (3,4-dichloro-phenyl)-amide

Structural Information

Molecular Formula
C13H16Cl2N2O
SMILES
C1CCCN(CC1)C(=O)NC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H16Cl2N2O/c14-11-6-5-10(9-12(11)15)16-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2,(H,16,18)
InChIKey
YYMPFTKVJYBPIP-UHFFFAOYSA-N
Compound name
N-(3,4-dichlorophenyl)azepane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

286.06396 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.071236 160.7
[M+Na]+ 309.053178 166.9
[M-H]- 285.056684 165.2
[M+NH4]+ 304.097783 175.2
[M+K]+ 325.027118 166.1
[M+H-H2O]+ 269.061220 153.0
[M+HCOO]- 331.062161 170.7
[M+CH3COO]- 345.077811 199.5
[M+Na-2H]- 307.038626 162.7
[M]+ 286.06341142 155.9
[M]- 286.06450858 155.9
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.