CID 3608852

2-(3-(5-chloro-2-thienyl)-1-(2,6-dichlorophenyl)-3-oxopropyl)malononitrile

Structural Information

Molecular Formula
C16H9Cl3N2OS
SMILES
C1=CC(=C(C(=C1)Cl)C(CC(=O)C2=CC=C(S2)Cl)C(C#N)C#N)Cl
InChI
InChI=1S/C16H9Cl3N2OS/c17-11-2-1-3-12(18)16(11)10(9(7-20)8-21)6-13(22)14-4-5-15(19)23-14/h1-5,9-10H,6H2
InChIKey
YTTANKTZJAJSFV-UHFFFAOYSA-N
Compound name
2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.9501 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.95738 194.1
[M+Na]+ 404.93932 206.4
[M-H]- 380.94282 199.2
[M+NH4]+ 399.98392 204.9
[M+K]+ 420.91326 198.0
[M+H-H2O]+ 364.94736 181.1
[M+HCOO]- 426.94830 192.9
[M+CH3COO]- 440.96395 234.3
[M+Na-2H]- 402.92477 188.7
[M]+ 381.94955 190.5
[M]- 381.95065 190.5
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.