CID 3045858

Brn 0633039

Structural Information

Molecular Formula
C25H24ClN5O
SMILES
C=CCN1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C25H24ClN5O/c1-2-10-29-11-13-30(14-12-29)17-21-25(32)31-22-9-8-19(26)15-20(22)24(27-16-23(31)28-21)18-6-4-3-5-7-18/h2-9,15,17H,1,10-14,16H2/b21-17+
InChIKey
PWPRDAGQDXGQDT-HEHNFIMWSA-N
Compound name
(2E)-8-chloro-6-phenyl-2-[(4-prop-2-enylpiperazin-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

445.16693 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.17421 212.0
[M+Na]+ 468.15615 225.7
[M+NH4]+ 463.20075 217.6
[M+K]+ 484.13009 218.6
[M-H]- 444.15965 215.5
[M+Na-2H]- 466.14160 216.6
[M]+ 445.16638 215.2
[M]- 445.16748 215.2
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.