CID 473358

Brn 4595338

Structural Information

Molecular Formula
C20H16BrClN6O
SMILES
CC1=C(N=CN1)C(=O)NNC2=NC3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C20H16BrClN6O/c1-11-18(25-10-24-11)20(29)28-27-17-9-23-19(13-4-2-3-5-15(13)22)14-8-12(21)6-7-16(14)26-17/h2-8,10H,9H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKey
DSMRBXQEKGIPMT-UHFFFAOYSA-N
Compound name
N'-[7-bromo-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]-5-methyl-1H-imidazole-4-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.02576 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.03304 198.2
[M+Na]+ 493.01498 210.0
[M-H]- 469.01848 206.8
[M+NH4]+ 488.05958 207.7
[M+K]+ 508.98892 199.8
[M+H-H2O]+ 453.02302 192.4
[M+HCOO]- 515.02396 210.5
[M+CH3COO]- 529.03961 208.1
[M+Na-2H]- 491.00043 202.3
[M]+ 470.02521 214.0
[M]- 470.02631 214.0
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.