CID 54592454

2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethan-1-one

Structural Information

Molecular Formula
C15H20ClNO2
SMILES
COC1=CC=C(C=C1)C2CCCCCN2C(=O)CCl
InChI
InChI=1S/C15H20ClNO2/c1-19-13-8-6-12(7-9-13)14-5-3-2-4-10-17(14)15(18)11-16/h6-9,14H,2-5,10-11H2,1H3
InChIKey
VNVKUURVYHIZFX-UHFFFAOYSA-N
Compound name
2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

281.11826 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.12554 160.3
[M+Na]+ 304.10748 165.2
[M-H]- 280.11098 165.4
[M+NH4]+ 299.15208 174.6
[M+K]+ 320.08142 165.7
[M+H-H2O]+ 264.11552 152.8
[M+HCOO]- 326.11646 173.6
[M+CH3COO]- 340.13211 198.9
[M+Na-2H]- 302.09293 161.8
[M]+ 281.11771 157.1
[M]- 281.11881 157.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe