CID 371798

4-(4-cumylphenoxy)phthalonitrile

Structural Information

Molecular Formula
C23H18N2O
SMILES
CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OC3=CC(=C(C=C3)C#N)C#N
InChI
InChI=1S/C23H18N2O/c1-23(2,19-6-4-3-5-7-19)20-9-12-21(13-10-20)26-22-11-8-17(15-24)18(14-22)16-25/h3-14H,1-2H3
InChIKey
IANCXVAWMHHHKK-UHFFFAOYSA-N
Compound name
4-[4-(2-phenylpropan-2-yl)phenoxy]benzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

338.1419 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14918 196.6
[M+Na]+ 361.13112 206.9
[M-H]- 337.13462 201.8
[M+NH4]+ 356.17572 204.8
[M+K]+ 377.10506 197.8
[M+H-H2O]+ 321.13916 179.2
[M+HCOO]- 383.14010 207.0
[M+CH3COO]- 397.15575 234.4
[M+Na-2H]- 359.11657 196.1
[M]+ 338.14135 188.4
[M]- 338.14245 188.4
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