CID 642834

4-chloropyrimidine

Structural Information

Molecular Formula
C4H3ClN2
SMILES
C1=CN=CN=C1Cl
InChI
InChI=1S/C4H3ClN2/c5-4-1-2-6-3-7-4/h1-3H
InChIKey
DBPKMSBWOKAKLA-UHFFFAOYSA-N
Compound name
4-chloropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4456
Patents

113.998474 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.00575 114.9
[M+Na]+ 136.98769 125.2
[M-H]- 112.99120 115.9
[M+NH4]+ 132.03230 135.7
[M+K]+ 152.96163 122.5
[M+H-H2O]+ 96.995734 108.9
[M+HCOO]- 158.99668 133.8
[M+CH3COO]- 173.01232 165.7
[M+Na-2H]- 134.97314 125.6
[M]+ 113.99793 115.8
[M]- 113.99902 115.8
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

patents stripe