CID 3045835

Brn 0632298

Structural Information

Molecular Formula
C23H22ClN5O
SMILES
CN1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C23H22ClN5O/c1-27-9-11-28(12-10-27)15-19-23(30)29-20-8-7-17(24)13-18(20)22(25-14-21(29)26-19)16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3/b19-15+
InChIKey
CESZFDMCWXRLMR-XDJHFCHBSA-N
Compound name
(2E)-8-chloro-2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.15128 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.15856 206.2
[M+Na]+ 442.14050 215.8
[M-H]- 418.14400 211.5
[M+NH4]+ 437.18510 213.7
[M+K]+ 458.11444 209.6
[M+H-H2O]+ 402.14854 191.6
[M+HCOO]- 464.14948 212.4
[M+CH3COO]- 478.16513 212.9
[M+Na-2H]- 440.12595 204.5
[M]+ 419.15073 202.0
[M]- 419.15183 202.0
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.