CID 11550119

2-(6-chloro-2,4-dioxo-pyrimidin-1-yl)acetonitrile

Structural Information

Molecular Formula

C₆H₄ClN₃O₂

SMILES

C1=C(N(C(=O)NC1=O)CC#N)Cl

InChI

InChI=1S/C6H4ClN3O2/c7-4-3-5(11)9-6(12)10(4)2-1-8/h3H,2H2,(H,9,11,12)

InChIKey

RZTNRZGOHLOTFD-UHFFFAOYSA-N

Compound name

2-(6-chloro-2,4-dioxopyrimidin-1-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 184.9992 Da
Monoisotopic Mass: -0.2
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]+	186.006476	131.3
[M+Na]+	207.988418	144.4
[M-H]-	183.991924	131.2
[M+NH4]+	203.033023	147.1
[M+K]+	223.962358	140.1
[M+H-H2O]+	167.996460	118.9
[M+HCOO]-	229.997401	145.6
[M+CH3COO]-	244.013051	188.8
[M+Na-2H]-	205.973866	137.4
[M]+	184.99865142	128.1
[M]-	184.99974858	128.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.