CID 113397

63617-61-8

Structural Information

Molecular Formula
C21H19N3
SMILES
CCCCC1=CC=C(C=C1)C2=CN=C(N=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C21H19N3/c1-2-3-4-16-5-9-18(10-6-16)20-14-23-21(24-15-20)19-11-7-17(13-22)8-12-19/h5-12,14-15H,2-4H2,1H3
InChIKey
GQJHPVOLXNKXKB-UHFFFAOYSA-N
Compound name
4-[5-(4-butylphenyl)pyrimidin-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

313.1579 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16518 180.1
[M+Na]+ 336.14712 196.7
[M+NH4]+ 331.19172 185.0
[M+K]+ 352.12106 183.2
[M-H]- 312.15062 179.0
[M+Na-2H]- 334.13257 188.4
[M]+ 313.15735 181.6
[M]- 313.15845 181.6
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

patents stripe