CID 4454916

476479-84-2

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]+ 343.03993 184.0
[M+Na]+ 365.02187 194.9
[M-H]- 341.02537 187.9
[M+NH4]+ 360.06647 193.5
[M+K]+ 380.99581 185.9
[M+H-H2O]+ 325.02991 169.3
[M+HCOO]- 387.03085 188.6
[M+CH3COO]- 401.04650 232.5
[M+Na-2H]- 363.00732 182.0
[M]+ 342.03210 178.1
[M]- 342.03320 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.