CID 3045841

Brn 0632067

Structural Information

Molecular Formula
C22H20ClN5O
SMILES
C1CN(CCN1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C22H20ClN5O/c23-16-6-7-19-17(12-16)21(15-4-2-1-3-5-15)25-13-20-26-18(22(29)28(19)20)14-27-10-8-24-9-11-27/h1-7,12,14,24H,8-11,13H2/b18-14+
InChIKey
JRPXHBWRBKRUMS-NBVRZTHBSA-N
Compound name
(2E)-8-chloro-6-phenyl-2-(piperazin-1-ylmethylidene)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.13565 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.14293 199.9
[M+Na]+ 428.12487 213.3
[M+NH4]+ 423.16947 205.9
[M+K]+ 444.09881 207.1
[M-H]- 404.12837 203.2
[M+Na-2H]- 426.11032 205.1
[M]+ 405.13510 202.9
[M]- 405.13620 202.9
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.