CID 129917085

4,6-dichloro-5-(chloromethyl)pyrimidine

Structural Information

Molecular Formula
C5H3Cl3N2
SMILES
C1=NC(=C(C(=N1)Cl)CCl)Cl
InChI
InChI=1S/C5H3Cl3N2/c6-1-3-4(7)9-2-10-5(3)8/h2H,1H2
InChIKey
CYVVUMDEFKMQGA-UHFFFAOYSA-N
Compound name
4,6-dichloro-5-(chloromethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

195.93619 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.94347 130.5
[M+Na]+ 218.92541 142.0
[M-H]- 194.92891 129.8
[M+NH4]+ 213.97001 148.6
[M+K]+ 234.89935 136.9
[M+H-H2O]+ 178.93345 125.4
[M+HCOO]- 240.93439 138.1
[M+CH3COO]- 254.95004 181.5
[M+Na-2H]- 216.91086 137.0
[M]+ 195.93564 132.9
[M]- 195.93674 132.9
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