CID 4344861

2-(1-(4-chlorophenyl)-3-(5-chloro-2-thienyl)-3-oxopropyl)malononitrile

Structural Information

Molecular Formula
C16H10Cl2N2OS
SMILES
C1=CC(=CC=C1C(CC(=O)C2=CC=C(S2)Cl)C(C#N)C#N)Cl
InChI
InChI=1S/C16H10Cl2N2OS/c17-12-3-1-10(2-4-12)13(11(8-19)9-20)7-14(21)15-5-6-16(18)22-15/h1-6,11,13H,7H2
InChIKey
ZCIHQALSWXKXFD-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)-3-(5-chlorothiophen-2-yl)-3-oxopropyl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.98907 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.99635 192.4
[M+Na]+ 370.97829 204.1
[M-H]- 346.98179 197.8
[M+NH4]+ 366.02289 203.7
[M+K]+ 386.95223 196.1
[M+H-H2O]+ 330.98633 178.1
[M+HCOO]- 392.98727 194.2
[M+CH3COO]- 407.00292 230.9
[M+Na-2H]- 368.96374 187.6
[M]+ 347.98852 188.1
[M]- 347.98962 188.1
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.