CID 3047261

1h-imidazo(1,2-a)(1,4)benzodiazepin-1-one, 2,4-dihydro-8-chloro-2-(1-methyl-2-piperidinylidene)-6-phenyl-

Structural Information

Molecular Formula
C23H21ClN4O
SMILES
CN\1CCCC/C1=C\2/C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C23H21ClN4O/c1-27-12-6-5-9-19(27)22-23(29)28-18-11-10-16(24)13-17(18)21(25-14-20(28)26-22)15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3/b22-19+
InChIKey
MECSLUXIUWHGCR-ZBJSNUHESA-N
Compound name
(2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.14038 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14766 202.2
[M+Na]+ 427.12960 211.7
[M-H]- 403.13310 208.9
[M+NH4]+ 422.17420 211.6
[M+K]+ 443.10354 205.8
[M+H-H2O]+ 387.13764 189.1
[M+HCOO]- 449.13858 209.8
[M+CH3COO]- 463.15423 209.7
[M+Na-2H]- 425.11505 200.6
[M]+ 404.13983 197.7
[M]- 404.14093 197.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.