CID 4276545

2-(4-((3-chlorobenzyl)oxy)benzylidene)malononitrile

Structural Information

Molecular Formula
C17H11ClN2O
SMILES
C1=CC(=CC(=C1)Cl)COC2=CC=C(C=C2)C=C(C#N)C#N
InChI
InChI=1S/C17H11ClN2O/c18-16-3-1-2-14(9-16)12-21-17-6-4-13(5-7-17)8-15(10-19)11-20/h1-9H,12H2
InChIKey
ZQLPYOFVTGLWSG-UHFFFAOYSA-N
Compound name
2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.056 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.06328 177.4
[M+Na]+ 317.04522 188.4
[M-H]- 293.04872 181.6
[M+NH4]+ 312.08982 187.9
[M+K]+ 333.01916 180.0
[M+H-H2O]+ 277.05326 161.8
[M+HCOO]- 339.05420 186.4
[M+CH3COO]- 353.06985 226.5
[M+Na-2H]- 315.03067 177.5
[M]+ 294.05545 170.8
[M]- 294.05655 170.8
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.