CID 15195413

54699-91-1

Structural Information

Molecular Formula
C15H10Cl2N2O2
SMILES
C1=CC=C(C(=C1)C2C3=C(C=CC(=C3)Cl)NC(=O)C(=O)N2)Cl
InChI
InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,13H,(H,18,20)(H,19,21)
InChIKey
QVUVOEFASMHBFO-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-chlorophenyl)-4,5-dihydro-1H-1,4-benzodiazepine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

320.01193 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.019206 167.0
[M+Na]+ 343.001148 178.0
[M-H]- 319.004654 170.0
[M+NH4]+ 338.045753 179.6
[M+K]+ 358.975088 174.6
[M+H-H2O]+ 303.009190 159.3
[M+HCOO]- 365.010131 173.9
[M+CH3COO]- 379.025781 177.0
[M+Na-2H]- 340.986596 170.0
[M]+ 320.01138142 163.6
[M]- 320.01247858 163.6
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

patents stripe