CID 3088284

Brn 4595337

Structural Information

Molecular Formula
C20H16Cl2N6O
SMILES
CC1=C(N=CN1)C(=O)NNC2=NC3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C20H16Cl2N6O/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
JKMJTWSMYXIQSN-UHFFFAOYSA-N
Compound name
N'-[7-chloro-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

426.07626 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.08354 200.0
[M+Na]+ 449.06548 210.7
[M-H]- 425.06898 205.5
[M+NH4]+ 444.11008 207.7
[M+K]+ 465.03942 206.9
[M+H-H2O]+ 409.07352 187.0
[M+HCOO]- 471.07446 209.4
[M+CH3COO]- 485.09011 207.9
[M+Na-2H]- 447.05093 202.1
[M]+ 426.07571 199.6
[M]- 426.07681 199.6
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.