CID 707668

N-(3-chlorophenyl)-1-azepanecarboxamide

Structural Information

Molecular Formula
C13H17ClN2O
SMILES
C1CCCN(CC1)C(=O)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C13H17ClN2O/c14-11-6-5-7-12(10-11)15-13(17)16-8-3-1-2-4-9-16/h5-7,10H,1-4,8-9H2,(H,15,17)
InChIKey
YUFQDZPPZGYQKQ-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)azepane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

252.10294 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.110216 154.8
[M+Na]+ 275.092158 159.0
[M-H]- 251.095664 159.9
[M+NH4]+ 270.136763 169.8
[M+K]+ 291.066098 159.4
[M+H-H2O]+ 235.100200 147.1
[M+HCOO]- 297.101141 169.6
[M+CH3COO]- 311.116791 194.2
[M+Na-2H]- 273.077606 158.2
[M]+ 252.10239142 148.6
[M]- 252.10348858 148.6
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.