CID 3045851

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

Structural Information

Molecular Formula
C22H21ClN4O
SMILES
CC(C)(C)N=CC1=C(N2C(=N1)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4)O
InChI
InChI=1S/C22H21ClN4O/c1-22(2,3)25-12-17-21(28)27-18-10-9-15(23)11-16(18)20(24-13-19(27)26-17)14-7-5-4-6-8-14/h4-12,28H,13H2,1-3H3
InChIKey
LGCKPCWMHPTJTC-UHFFFAOYSA-N
Compound name
2-(tert-butyliminomethyl)-8-chloro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.14038 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14766 199.4
[M+Na]+ 415.12960 210.3
[M-H]- 391.13310 206.0
[M+NH4]+ 410.17420 211.4
[M+K]+ 431.10354 206.6
[M+H-H2O]+ 375.13764 189.3
[M+HCOO]- 437.13858 212.4
[M+CH3COO]- 451.15423 208.9
[M+Na-2H]- 413.11505 203.0
[M]+ 392.13983 201.3
[M]- 392.14093 201.3
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.