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: 74
Patents: 237.1266 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	238.13388	154.3
[M+Na]+	260.11582	164.0
[M-H]-	236.11932	156.4
[M+NH4]+	255.16042	167.3
[M+K]+	276.08976	158.1
[M+H-H2O]+	220.12386	138.4
[M+HCOO]-	282.12480	171.7
[M+CH3COO]-	296.14045	204.7
[M+Na-2H]-	258.10127	159.7
[M]+	237.12605	149.7
[M]-	237.12715	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe