CID 13860984

114969-63-0

Structural Information

Molecular Formula

C₆H₅N₃

SMILES

CC1=CN=CN=C1C#N

InChI

InChI=1S/C6H5N3/c1-5-3-8-4-9-6(5)2-7/h3-4H,1H3

InChIKey

SXYJWIDDRHKVCY-UHFFFAOYSA-N

Compound name

5-methylpyrimidine-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 119.04835 Da
Monoisotopic Mass: 0.6
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]+	120.05563	119.3
[M+Na]+	142.03757	130.2
[M-H]-	118.04107	119.9
[M+NH4]+	137.08217	137.0
[M+K]+	158.01151	128.3
[M+H-H2O]+	102.04561	105.8
[M+HCOO]-	164.04655	138.4
[M+CH3COO]-	178.06220	183.4
[M+Na-2H]-	140.02302	128.0
[M]+	119.04780	114.2
[M]-	119.04890	114.2

Literature stripe

literature stripe

Patent stripe

patents stripe