CID 3045861

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

Structural Information

Molecular Formula
C24H23ClFN5O
SMILES
CCN1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5F
InChI
InChI=1S/C24H23ClFN5O/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
LCBKGTTXCMJOJY-HMMYKYKNSA-N
Compound name
(2E)-8-chloro-2-[(4-ethylpiperazin-1-yl)methylidene]-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.1575 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.16478 212.3
[M+Na]+ 474.14672 222.4
[M-H]- 450.15022 216.6
[M+NH4]+ 469.19132 218.8
[M+K]+ 490.12066 215.8
[M+H-H2O]+ 434.15476 196.9
[M+HCOO]- 496.15570 217.3
[M+CH3COO]- 510.17135 218.5
[M+Na-2H]- 472.13217 209.1
[M]+ 451.15695 208.1
[M]- 451.15805 208.1
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.