CID 87580476

4,5-dichloropyrimidine-2-carbonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

172.95476 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.962036 126.4
[M+Na]+ 195.943978 139.6
[M-H]- 171.947484 126.5
[M+NH4]+ 190.988583 143.5
[M+K]+ 211.917918 134.8
[M+H-H2O]+ 155.952020 114.4
[M+HCOO]- 217.952961 137.0
[M+CH3COO]- 231.968611 189.5
[M+Na-2H]- 193.929426 133.6
[M]+ 172.95421142 123.7
[M]- 172.95530858 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

No literature data available for this compound.

Patent stripe

patents stripe