CID 3045844

Brn 0631553

Structural Information

Molecular Formula
C23H21ClN4O
SMILES
C1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C23H21ClN4O/c24-17-9-10-20-18(13-17)22(16-7-3-1-4-8-16)25-14-21-26-19(23(29)28(20)21)15-27-11-5-2-6-12-27/h1,3-4,7-10,13,15H,2,5-6,11-12,14H2/b19-15+
InChIKey
LXQMYMSKINHVGC-XDJHFCHBSA-N
Compound name
(2E)-8-chloro-6-phenyl-2-(piperidin-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

404.14038 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14766 201.2
[M+Na]+ 427.12960 209.9
[M-H]- 403.13310 207.5
[M+NH4]+ 422.17420 210.3
[M+K]+ 443.10354 203.9
[M+H-H2O]+ 387.13764 187.9
[M+HCOO]- 449.13858 208.9
[M+CH3COO]- 463.15423 208.4
[M+Na-2H]- 425.11505 200.4
[M]+ 404.13983 196.3
[M]- 404.14093 196.3
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.