CID 952073

4-(2',6'-dimethylphenoxy)phthalonitrile

Structural Information

Molecular Formula
C16H12N2O
SMILES
CC1=C(C(=CC=C1)C)OC2=CC(=C(C=C2)C#N)C#N
InChI
InChI=1S/C16H12N2O/c1-11-4-3-5-12(2)16(11)19-15-7-6-13(9-17)14(8-15)10-18/h3-8H,1-2H3
InChIKey
LJUVUOSWARAIBZ-UHFFFAOYSA-N
Compound name
4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

248.09496 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10224 167.7
[M+Na]+ 271.08418 179.2
[M-H]- 247.08768 172.7
[M+NH4]+ 266.12878 179.3
[M+K]+ 287.05812 173.0
[M+H-H2O]+ 231.09222 152.0
[M+HCOO]- 293.09316 180.5
[M+CH3COO]- 307.10881 224.2
[M+Na-2H]- 269.06963 168.6
[M]+ 248.09441 161.0
[M]- 248.09551 161.0
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