CID 3045836

61197-52-2

Structural Information

Molecular Formula
C22H19ClN4O2
SMILES
C1COCCN1/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C22H19ClN4O2/c23-16-6-7-19-17(12-16)21(15-4-2-1-3-5-15)24-13-20-25-18(22(28)27(19)20)14-26-8-10-29-11-9-26/h1-7,12,14H,8-11,13H2/b18-14+
InChIKey
JAMRJAYJPJMQJT-NBVRZTHBSA-N
Compound name
(2E)-8-chloro-2-(morpholin-4-ylmethylidene)-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

406.11966 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.12694 199.4
[M+Na]+ 429.10888 208.5
[M-H]- 405.11238 206.5
[M+NH4]+ 424.15348 207.2
[M+K]+ 445.08282 204.3
[M+H-H2O]+ 389.11692 186.2
[M+HCOO]- 451.11786 206.6
[M+CH3COO]- 465.13351 207.0
[M+Na-2H]- 427.09433 199.3
[M]+ 406.11911 196.0
[M]- 406.12021 196.0
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.