CID 561221

Propanedinitrile, (1-methylethenyl)(phenylmethyl)-

Structural Information

Molecular Formula
C13H12N2
SMILES
CC(=C)C(CC1=CC=CC=C1)(C#N)C#N
InChI
InChI=1S/C13H12N2/c1-11(2)13(9-14,10-15)8-12-6-4-3-5-7-12/h3-7H,1,8H2,2H3
InChIKey
NNXWNEOPPKGQET-UHFFFAOYSA-N
Compound name
2-benzyl-2-prop-1-en-2-ylpropanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.10005 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.107326 163.8
[M+Na]+ 219.089268 172.7
[M-H]- 195.092774 167.0
[M+NH4]+ 214.133873 176.3
[M+K]+ 235.063208 168.4
[M+H-H2O]+ 179.097310 148.7
[M+HCOO]- 241.098251 174.6
[M+CH3COO]- 255.113901 217.3
[M+Na-2H]- 217.074716 165.4
[M]+ 196.09950142 155.1
[M]- 196.10059858 155.1
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.