CID 13091086

4-chloro-2-(chloromethyl)-5-methylpyrimidine

Structural Information

Molecular Formula
C6H6Cl2N2
SMILES
CC1=CN=C(N=C1Cl)CCl
InChI
InChI=1S/C6H6Cl2N2/c1-4-3-9-5(2-7)10-6(4)8/h3H,2H2,1H3
InChIKey
IALYKTKMRHFAQR-UHFFFAOYSA-N
Compound name
4-chloro-2-(chloromethyl)-5-methylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.9908 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.99808 129.2
[M+Na]+ 198.98002 140.7
[M-H]- 174.98352 129.7
[M+NH4]+ 194.02462 148.4
[M+K]+ 214.95396 136.1
[M+H-H2O]+ 158.98806 123.7
[M+HCOO]- 220.98900 142.1
[M+CH3COO]- 235.00465 178.7
[M+Na-2H]- 196.96547 136.4
[M]+ 175.99025 132.3
[M]- 175.99135 132.3
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

No patent data available for this compound.