CID 135703354

5305-43-1

Structural Information

Molecular Formula
C5H2ClN3O
SMILES
C1=NC(=C(C(=O)N1)C#N)Cl
InChI
InChI=1S/C5H2ClN3O/c6-4-3(1-7)5(10)9-2-8-4/h2H,(H,8,9,10)
InChIKey
PEBPXXOYLASTAA-UHFFFAOYSA-N
Compound name
4-chloro-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

154.98863 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.99591 125.1
[M+Na]+ 177.97785 137.7
[M-H]- 153.98135 124.8
[M+NH4]+ 173.02245 141.8
[M+K]+ 193.95179 133.5
[M+H-H2O]+ 137.98589 112.7
[M+HCOO]- 199.98683 139.3
[M+CH3COO]- 214.00248 183.9
[M+Na-2H]- 175.96330 132.4
[M]+ 154.98808 120.5
[M]- 154.98918 120.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe