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

87
Patents

347.1634 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17068 185.0
[M+Na]+ 370.15262 190.5
[M-H]- 346.15612 188.4
[M+NH4]+ 365.19722 194.5
[M+K]+ 386.12656 187.3
[M+H-H2O]+ 330.16066 174.8
[M+HCOO]- 392.16160 195.1
[M+CH3COO]- 406.17725 192.3
[M+Na-2H]- 368.13807 186.7
[M]+ 347.16285 176.8
[M]- 347.16395 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.