CID 58844

Malononitrile, (p-(p-chlorobenzylthio)benzylidene)-

Structural Information

Molecular Formula
C17H11ClN2S
SMILES
C1=CC(=CC=C1CSC2=CC=C(C=C2)C=C(C#N)C#N)Cl
InChI
InChI=1S/C17H11ClN2S/c18-16-5-1-14(2-6-16)12-21-17-7-3-13(4-8-17)9-15(10-19)11-20/h1-9H,12H2
InChIKey
FAFMTCHNAHQNJC-UHFFFAOYSA-N
Compound name
2-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.03314 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.04042 185.4
[M+Na]+ 333.02236 197.0
[M-H]- 309.02586 190.9
[M+NH4]+ 328.06696 196.4
[M+K]+ 348.99630 188.7
[M+H-H2O]+ 293.03040 170.4
[M+HCOO]- 355.03134 190.8
[M+CH3COO]- 369.04699 191.6
[M+Na-2H]- 331.00781 183.7
[M]+ 310.03259 179.7
[M]- 310.03369 179.7
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.