CID 3044271

Rmi 61510

Structural Information

Molecular Formula
C24H22ClN3O
SMILES
C1CN(CCN1CC2=CN=CC=C2)C3=CC4=CC=CC=C4OC5=C3C=CC=C5Cl
InChI
InChI=1S/C24H22ClN3O/c25-21-8-3-7-20-22(15-19-6-1-2-9-23(19)29-24(20)21)28-13-11-27(12-14-28)17-18-5-4-10-26-16-18/h1-10,15-16H,11-14,17H2
InChIKey
VDHKSRJYFBGZRY-UHFFFAOYSA-N
Compound name
1-(1-chlorobenzo[b][1]benzoxepin-5-yl)-4-(pyridin-3-ylmethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.14514 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15242 199.4
[M+Na]+ 426.13436 207.4
[M-H]- 402.13786 206.8
[M+NH4]+ 421.17896 206.7
[M+K]+ 442.10830 203.7
[M+H-H2O]+ 386.14240 186.6
[M+HCOO]- 448.14334 207.3
[M+CH3COO]- 462.15899 206.9
[M+Na-2H]- 424.11981 203.3
[M]+ 403.14459 196.3
[M]- 403.14569 196.3
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.