CID 10197646

Pyrimidine-5-carbonitrile

Structural Information

Molecular Formula

C₅H₃N₃

SMILES

C1=C(C=NC=N1)C#N

InChI

InChI=1S/C5H3N3/c6-1-5-2-7-4-8-3-5/h2-4H

InChIKey

XVIAPHVAGFEFFN-UHFFFAOYSA-N

Compound name

pyrimidine-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 3719
Patents: 105.0327 Da
Monoisotopic Mass: -0.1
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]+	106.039976	115.5
[M+Na]+	128.021918	125.9
[M-H]-	104.025424	115.8
[M+NH4]+	123.066523	133.4
[M+K]+	143.995858	124.2
[M+H-H2O]+	88.029960	101.8
[M+HCOO]-	150.030901	134.9
[M+CH3COO]-	164.046551	179.8
[M+Na-2H]-	126.007366	125.3
[M]+	105.03215142	109.7
[M]-	105.03324858	109.7

Literature stripe

literature stripe

Patent stripe

patents stripe