CID 9819661

Darenzepine

Structural Information

Molecular Formula
C21H21N3O2
SMILES
CN1CCN(CC1)C(=O)/C=C/2\C3=CC=CC=C3C(=O)NC4=CC=CC=C42
InChI
InChI=1S/C21H21N3O2/c1-23-10-12-24(13-11-23)20(25)14-18-15-6-2-3-8-17(15)21(26)22-19-9-5-4-7-16(18)19/h2-9,14H,10-13H2,1H3,(H,22,26)/b18-14+
InChIKey
VBQROPPRMFZXNC-NBVRZTHBSA-N
Compound name
(11E)-11-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

347.1634 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.170676 185.0
[M+Na]+ 370.152618 190.5
[M-H]- 346.156124 188.4
[M+NH4]+ 365.197223 194.5
[M+K]+ 386.126558 187.3
[M+H-H2O]+ 330.160660 174.8
[M+HCOO]- 392.161601 195.1
[M+CH3COO]- 406.177251 192.3
[M+Na-2H]- 368.138066 186.7
[M]+ 347.16285142 176.8
[M]- 347.16394858 176.8
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.