CID 3044243

Rmi 61403

Structural Information

Molecular Formula
C26H25ClN2O2
SMILES
COC1=CC=C(C=C1)CN2CCN(CC2)C3=C(C4=CC=CC=C4OC5=CC=CC=C53)Cl
InChI
InChI=1S/C26H25ClN2O2/c1-30-20-12-10-19(11-13-20)18-28-14-16-29(17-15-28)26-22-7-3-5-9-24(22)31-23-8-4-2-6-21(23)25(26)27/h2-13H,14-18H2,1H3
InChIKey
POIYXMPEELDCSG-UHFFFAOYSA-N
Compound name
1-(5-chlorobenzo[b][1]benzoxepin-6-yl)-4-[(4-methoxyphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.16046 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.16774 207.5
[M+Na]+ 455.14968 215.2
[M-H]- 431.15318 216.4
[M+NH4]+ 450.19428 215.2
[M+K]+ 471.12362 212.5
[M+H-H2O]+ 415.15772 196.0
[M+HCOO]- 477.15866 216.2
[M+CH3COO]- 491.17431 215.1
[M+Na-2H]- 453.13513 209.8
[M]+ 432.15991 206.3
[M]- 432.16101 206.3
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

No patent data available for this compound.