CID 3045862

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

Structural Information

Molecular Formula
C24H23FN6O3
SMILES
CCN1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC=CC=C5F
InChI
InChI=1S/C24H23FN6O3/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
VTAMBMUPYCMXFH-HMMYKYKNSA-N
Compound name
(2E)-2-[(4-ethylpiperazin-1-yl)methylidene]-6-(2-fluorophenyl)-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

462.18158 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.18886 216.2
[M+Na]+ 485.17080 222.0
[M-H]- 461.17430 221.4
[M+NH4]+ 480.21540 220.0
[M+K]+ 501.14474 214.0
[M+H-H2O]+ 445.17884 205.3
[M+HCOO]- 507.17978 226.2
[M+CH3COO]- 521.19543 229.3
[M+Na-2H]- 483.15625 216.6
[M]+ 462.18103 208.4
[M]- 462.18213 208.4
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.