CID 19413

Malononitrile, phenethylidene-

Structural Information

Molecular Formula
C11H8N2
SMILES
C1=CC=C(C=C1)CC=C(C#N)C#N
InChI
InChI=1S/C11H8N2/c12-8-11(9-13)7-6-10-4-2-1-3-5-10/h1-5,7H,6H2
InChIKey
RRWBPVANBBZXNT-UHFFFAOYSA-N
Compound name
2-(2-phenylethylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

168.06874 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.076016 153.3
[M+Na]+ 191.057958 162.7
[M-H]- 167.061464 156.5
[M+NH4]+ 186.102563 166.6
[M+K]+ 207.031898 158.2
[M+H-H2O]+ 151.066000 138.2
[M+HCOO]- 213.066941 165.7
[M+CH3COO]- 227.082591 212.8
[M+Na-2H]- 189.043406 155.7
[M]+ 168.06819142 144.6
[M]- 168.06928858 144.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe