CID 21941897

245321-46-4

Structural Information

Molecular Formula

C₅H₄N₄

SMILES

C1=CN=C(N=C1N)C#N

InChI

InChI=1S/C5H4N4/c6-3-5-8-2-1-4(7)9-5/h1-2H,(H2,7,8,9)

InChIKey

MRINWLDDTZFLSW-UHFFFAOYSA-N

Compound name

4-aminopyrimidine-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 280
Patents: 120.043594 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]+	121.050870	121.1
[M+Na]+	143.032812	131.4
[M-H]-	119.036318	121.2
[M+NH4]+	138.077417	138.1
[M+K]+	159.006752	129.6
[M+H-H2O]+	103.040854	107.3
[M+HCOO]-	165.041795	140.8
[M+CH3COO]-	179.057445	184.4
[M+Na-2H]-	141.018260	129.3
[M]+	120.04304542	114.0
[M]-	120.04414258	114.0

Literature stripe

literature stripe

Patent stripe

patents stripe