CID 3045843

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

Structural Information

Molecular Formula
C18H13ClN4O
SMILES
C1C2=NC(=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4)O)C=N
InChI
InChI=1S/C18H13ClN4O/c19-12-6-7-15-13(8-12)17(11-4-2-1-3-5-11)21-10-16-22-14(9-20)18(24)23(15)16/h1-9,20,24H,10H2
InChIKey
OQXNIJRKCWPTAR-UHFFFAOYSA-N
Compound name
8-chloro-2-methanimidoyl-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

336.0778 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08508 179.6
[M+Na]+ 359.06702 191.4
[M-H]- 335.07052 185.2
[M+NH4]+ 354.11162 192.9
[M+K]+ 375.04096 187.2
[M+H-H2O]+ 319.07506 170.0
[M+HCOO]- 381.07600 194.1
[M+CH3COO]- 395.09165 190.1
[M+Na-2H]- 357.05247 184.1
[M]+ 336.07725 179.3
[M]- 336.07835 179.3
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

patents stripe