CID 599371

4,6-dichloropyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C5HCl2N3
SMILES
C1=NC(=C(C(=N1)Cl)C#N)Cl
InChI
InChI=1S/C5HCl2N3/c6-4-3(1-8)5(7)10-2-9-4/h2H
InChIKey
IPEBKIMUIHKZJP-UHFFFAOYSA-N
Compound name
4,6-dichloropyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

257
Patents

172.95476 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.96204 126.4
[M+Na]+ 195.94398 139.6
[M-H]- 171.94748 126.5
[M+NH4]+ 190.98858 143.5
[M+K]+ 211.91792 134.8
[M+H-H2O]+ 155.95202 114.4
[M+HCOO]- 217.95296 137.0
[M+CH3COO]- 231.96861 189.5
[M+Na-2H]- 193.92943 133.6
[M]+ 172.95421 123.7
[M]- 172.95531 123.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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