CID 2423928

1-[4-(azepan-1-yl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C14H19NO
SMILES
CC(=O)C1=CC=C(C=C1)N2CCCCCC2
InChI
InChI=1S/C14H19NO/c1-12(16)13-6-8-14(9-7-13)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
InChIKey
DAGCDTAHALGDJT-UHFFFAOYSA-N
Compound name
1-[4-(azepan-1-yl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

217.14667 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.153946 147.0
[M+Na]+ 240.135888 149.9
[M-H]- 216.139394 152.3
[M+NH4]+ 235.180493 162.5
[M+K]+ 256.109828 151.5
[M+H-H2O]+ 200.143930 139.9
[M+HCOO]- 262.144871 164.6
[M+CH3COO]- 276.160521 190.2
[M+Na-2H]- 238.121336 150.0
[M]+ 217.14612142 139.9
[M]- 217.14721858 139.9
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

patents stripe