CID 32226

Metoxepin

Structural Information

Molecular Formula
C20H22N2O2
SMILES
CN1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)OC
InChI
InChI=1S/C20H22N2O2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,13-14H,9-12H2,1-2H3
InChIKey
GXGQMMZHTFRNBT-UHFFFAOYSA-N
Compound name
1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

322.16812 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17540 177.0
[M+Na]+ 345.15734 183.7
[M-H]- 321.16084 184.0
[M+NH4]+ 340.20194 188.5
[M+K]+ 361.13128 183.4
[M+H-H2O]+ 305.16538 167.7
[M+HCOO]- 367.16632 191.1
[M+CH3COO]- 381.18197 186.6
[M+Na-2H]- 343.14279 181.9
[M]+ 322.16757 174.2
[M]- 322.16867 174.2
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