CID 203446

14439-67-9

Structural Information

Molecular Formula
C18H12Cl2N2O
SMILES
C#CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3Cl
InChI
InChI=1S/C18H12Cl2N2O/c1-2-9-22-16-8-7-12(19)10-14(16)18(21-11-17(22)23)13-5-3-4-6-15(13)20/h1,3-8,10H,9,11H2
InChIKey
WACBHOJHCKURCH-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-chlorophenyl)-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.03265 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.039926 173.7
[M+Na]+ 365.021868 187.5
[M-H]- 341.025374 176.2
[M+NH4]+ 360.066473 185.0
[M+K]+ 380.995808 181.0
[M+H-H2O]+ 325.029910 159.6
[M+HCOO]- 387.030851 178.9
[M+CH3COO]- 401.046501 182.5
[M+Na-2H]- 363.007316 175.5
[M]+ 342.03210142 169.0
[M]- 342.03319858 169.0
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.