CID 6446495

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

Structural Information

Molecular Formula
C22H18ClN4O2S
SMILES
C1COC(C[N+]1=S)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C22H18ClN4O2S/c23-15-6-7-19-17(10-15)21(14-4-2-1-3-5-14)24-12-20-25-18(22(28)27(19)20)11-16-13-26(30)8-9-29-16/h1-7,10-11,16H,8-9,12-13H2/q+1/b18-11+
InChIKey
UWQOOIKDGGLXGN-WOJGMQOQSA-N
Compound name
(2E)-8-chloro-6-phenyl-2-[(4-sulfanylidenemorpholin-4-ium-2-yl)methylidene]-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.0839 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.09118 208.3
[M+Na]+ 460.07312 217.5
[M-H]- 436.07662 215.9
[M+NH4]+ 455.11772 215.4
[M+K]+ 476.04706 208.7
[M+H-H2O]+ 420.08116 199.2
[M+HCOO]- 482.08210 211.2
[M+CH3COO]- 496.09775 215.2
[M+Na-2H]- 458.05857 207.8
[M]+ 437.08335 205.3
[M]- 437.08445 205.3
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.