CID 3036450

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

Structural Information

Molecular Formula
C24H23ClN6O3
SMILES
CCN1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC=CC=C5Cl
InChI
InChI=1S/C24H23ClN6O3/c1-2-28-9-11-29(12-10-28)15-20-24(32)30-21-8-7-16(31(33)34)13-18(21)23(26-14-22(30)27-20)17-5-3-4-6-19(17)25/h3-8,13,15H,2,9-12,14H2,1H3/b20-15+
InChIKey
QVVQPLLGMHLYFX-HMMYKYKNSA-N
Compound name
(2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.152 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.15928 220.9
[M+Na]+ 501.14122 227.5
[M-H]- 477.14472 226.5
[M+NH4]+ 496.18582 224.9
[M+K]+ 517.11516 219.4
[M+H-H2O]+ 461.14926 210.1
[M+HCOO]- 523.15020 227.4
[M+CH3COO]- 537.16585 230.1
[M+Na-2H]- 499.12667 221.0
[M]+ 478.15145 215.7
[M]- 478.15255 215.7
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.