CID 4454916

2-(1,3-bis(2-chlorophenyl)-3-oxopropyl)malononitrile

Structural Information

Molecular Formula
C18H12Cl2N2O
SMILES
C1=CC=C(C(=C1)C(CC(=O)C2=CC=CC=C2Cl)C(C#N)C#N)Cl
InChI
InChI=1S/C18H12Cl2N2O/c19-16-7-3-1-5-13(16)15(12(10-21)11-22)9-18(23)14-6-2-4-8-17(14)20/h1-8,12,15H,9H2
InChIKey
ZRXHJFAPJYKPSF-UHFFFAOYSA-N
Compound name
2-[1,3-bis(2-chlorophenyl)-3-oxopropyl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.03265 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.039926 184.0
[M+Na]+ 365.021868 194.9
[M-H]- 341.025374 187.9
[M+NH4]+ 360.066473 193.5
[M+K]+ 380.995808 185.9
[M+H-H2O]+ 325.029910 169.3
[M+HCOO]- 387.030851 188.6
[M+CH3COO]- 401.046501 232.5
[M+Na-2H]- 363.007316 182.0
[M]+ 342.03210142 178.1
[M]- 342.03319858 178.1
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.