CID 203446

2h-1,4-benzodiazepin-2-one, 1,3-dihydro-7-chloro-5-(2-chlorophenyl)-1-(2-propynyl)-

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]+ 343.03993 173.7
[M+Na]+ 365.02187 187.5
[M-H]- 341.02537 176.2
[M+NH4]+ 360.06647 185.0
[M+K]+ 380.99581 181.0
[M+H-H2O]+ 325.02991 159.6
[M+HCOO]- 387.03085 178.9
[M+CH3COO]- 401.04650 182.5
[M+Na-2H]- 363.00732 175.5
[M]+ 342.03210 169.0
[M]- 342.03320 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.