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]+ 253.11022 154.8
[M+Na]+ 275.09216 159.0
[M-H]- 251.09566 159.9
[M+NH4]+ 270.13676 169.8
[M+K]+ 291.06610 159.4
[M+H-H2O]+ 235.10020 147.1
[M+HCOO]- 297.10114 169.6
[M+CH3COO]- 311.11679 194.2
[M+Na-2H]- 273.07761 158.2
[M]+ 252.10239 148.6
[M]- 252.10349 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.