CID 113397

Einecs 264-370-7

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

137
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 178.1
[M+Na]+ 336.14712 187.7
[M-H]- 312.15062 182.0
[M+NH4]+ 331.19172 187.8
[M+K]+ 352.12106 178.7
[M+H-H2O]+ 296.15516 160.4
[M+HCOO]- 358.15610 194.5
[M+CH3COO]- 372.17175 186.4
[M+Na-2H]- 334.13257 181.5
[M]+ 313.15735 172.9
[M]- 313.15845 172.9
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