CID 3041151

Brn 0823758

Structural Information

Molecular Formula
C17H12Cl2N2O
SMILES
C=CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3Cl
InChI
InChI=1S/C17H12Cl2N2O/c1-2-21-15-8-7-11(18)9-13(15)17(20-10-16(21)22)12-5-3-4-6-14(12)19/h2-9H,1,10H2
InChIKey
FFLIDYVPADXGSX-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-chlorophenyl)-1-ethenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.03265 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.039926 171.2
[M+Na]+ 353.021868 183.3
[M-H]- 329.025374 176.5
[M+NH4]+ 348.066473 184.8
[M+K]+ 368.995808 179.9
[M+H-H2O]+ 313.029910 162.6
[M+HCOO]- 375.030851 181.3
[M+CH3COO]- 389.046501 182.2
[M+Na-2H]- 351.007316 174.7
[M]+ 330.03210142 171.7
[M]- 330.03319858 171.7
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.