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

2517
Patents

205.14667 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.15395 147.4
[M+Na]+ 228.13589 157.7
[M+NH4]+ 223.18049 155.3
[M+K]+ 244.10983 152.2
[M-H]- 204.13939 150.6
[M+Na-2H]- 226.12134 154.5
[M]+ 205.14612 149.8
[M]- 205.14722 149.8
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