CID 3045853

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

Structural Information

Molecular Formula
C21H19ClN4O
SMILES
CCCN=CC1=C(N2C(=N1)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4)O
InChI
InChI=1S/C21H19ClN4O/c1-2-10-23-12-17-21(27)26-18-9-8-15(22)11-16(18)20(24-13-19(26)25-17)14-6-4-3-5-7-14/h3-9,11-12,27H,2,10,13H2,1H3
InChIKey
SMVMAHSRJRAJKC-UHFFFAOYSA-N
Compound name
8-chloro-6-phenyl-2-(propyliminomethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

378.12473 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13201 192.8
[M+Na]+ 401.11395 203.7
[M-H]- 377.11745 199.0
[M+NH4]+ 396.15855 205.1
[M+K]+ 417.08789 199.5
[M+H-H2O]+ 361.12199 182.2
[M+HCOO]- 423.12293 207.6
[M+CH3COO]- 437.13858 202.5
[M+Na-2H]- 399.09940 196.0
[M]+ 378.12418 194.9
[M]- 378.12528 194.9
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

patents stripe