CID 3499053

2-(4-methoxyphenyl)azepane

Structural Information

Molecular Formula
C13H19NO
SMILES
COC1=CC=C(C=C1)C2CCCCCN2
InChI
InChI=1S/C13H19NO/c1-15-12-8-6-11(7-9-12)13-5-3-2-4-10-14-13/h6-9,13-14H,2-5,10H2,1H3
InChIKey
WWJBDSBGLBEFSH-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2200
Patents

205.14667 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.153946 144.9
[M+Na]+ 228.135888 147.8
[M-H]- 204.139394 148.9
[M+NH4]+ 223.180493 160.3
[M+K]+ 244.109828 148.8
[M+H-H2O]+ 188.143930 138.0
[M+HCOO]- 250.144871 162.2
[M+CH3COO]- 264.160521 155.4
[M+Na-2H]- 226.121336 149.0
[M]+ 205.14612142 137.0
[M]- 205.14721858 137.0
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