CID 606722

59855-03-7

Structural Information

Molecular Formula
C15H15N3
SMILES
CCCCC1=CN=C(N=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C15H15N3/c1-2-3-4-13-10-17-15(18-11-13)14-7-5-12(9-16)6-8-14/h5-8,10-11H,2-4H2,1H3
InChIKey
LGZVXDCVOZLFAW-UHFFFAOYSA-N
Compound name
4-(5-butylpyrimidin-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

237.1266 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.133876 154.3
[M+Na]+ 260.115818 164.0
[M-H]- 236.119324 156.4
[M+NH4]+ 255.160423 167.3
[M+K]+ 276.089758 158.1
[M+H-H2O]+ 220.123860 138.4
[M+HCOO]- 282.124801 171.7
[M+CH3COO]- 296.140451 204.7
[M+Na-2H]- 258.101266 159.7
[M]+ 237.12605142 149.7
[M]- 237.12714858 149.7
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