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]+ 287.07124 160.7
[M+Na]+ 309.05318 166.9
[M-H]- 285.05668 165.2
[M+NH4]+ 304.09778 175.2
[M+K]+ 325.02712 166.1
[M+H-H2O]+ 269.06122 153.0
[M+HCOO]- 331.06216 170.7
[M+CH3COO]- 345.07781 199.5
[M+Na-2H]- 307.03863 162.7
[M]+ 286.06341 155.9
[M]- 286.06451 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.