CID 3045865

Brn 0631611

Structural Information

Molecular Formula
C21H18Cl2N4O
SMILES
CCCN=CC1=C(N2C(=N1)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4Cl)O
InChI
InChI=1S/C21H18Cl2N4O/c1-2-9-24-11-17-21(28)27-18-8-7-13(22)10-15(18)20(25-12-19(27)26-17)14-5-3-4-6-16(14)23/h3-8,10-11,28H,2,9,12H2,1H3
InChIKey
NTDRYLKKVXPBGW-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-chlorophenyl)-2-(propyliminomethyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.08575 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09303 198.6
[M+Na]+ 435.07497 211.3
[M-H]- 411.07847 204.1
[M+NH4]+ 430.11957 210.5
[M+K]+ 451.04891 206.6
[M+H-H2O]+ 395.08301 187.7
[M+HCOO]- 457.08395 208.6
[M+CH3COO]- 471.09960 208.0
[M+Na-2H]- 433.06042 200.4
[M]+ 412.08520 202.2
[M]- 412.08630 202.2
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.