CID 3045860

1h-imidazo(1,2-a)(1,4)benzodiazepin-1-one, 2,4-dihydro-8-chloro-6-(2-chlorophenyl)-2-(4-ethyl-1-piperazinyl)methylene)-

Structural Information

Molecular Formula
C24H23Cl2N5O
SMILES
CCN1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5Cl
InChI
InChI=1S/C24H23Cl2N5O/c1-2-29-9-11-30(12-10-29)15-20-24(32)31-21-8-7-16(25)13-18(21)23(27-14-22(31)28-20)17-5-3-4-6-19(17)26/h3-8,13,15H,2,9-12,14H2,1H3/b20-15+
InChIKey
HSAAYEPHEDFESB-HMMYKYKNSA-N
Compound name
(2E)-8-chloro-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.12796 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.13524 214.9
[M+Na]+ 490.11718 225.7
[M-H]- 466.12068 219.3
[M+NH4]+ 485.16178 221.4
[M+K]+ 506.09112 219.3
[M+H-H2O]+ 450.12522 199.5
[M+HCOO]- 512.12616 216.2
[M+CH3COO]- 526.14181 220.9
[M+Na-2H]- 488.10263 211.5
[M]+ 467.12741 212.5
[M]- 467.12851 212.5
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.