CID 853552

4-(4-tert-butyl-phenoxy)-phthalonitrile

Structural Information

Molecular Formula
C18H16N2O
SMILES
CC(C)(C)C1=CC=C(C=C1)OC2=CC(=C(C=C2)C#N)C#N
InChI
InChI=1S/C18H16N2O/c1-18(2,3)15-5-8-16(9-6-15)21-17-7-4-13(11-19)14(10-17)12-20/h4-10H,1-3H3
InChIKey
JWUUXSUVPLUBCG-UHFFFAOYSA-N
Compound name
4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

276.12625 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.13353 184.9
[M+Na]+ 299.11547 195.0
[M+NH4]+ 294.16007 185.7
[M+K]+ 315.08941 183.4
[M-H]- 275.11897 176.5
[M+Na-2H]- 297.10092 185.7
[M]+ 276.12570 182.9
[M]- 276.12680 182.9
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