CID 79018328

4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine

Structural Information

Molecular Formula
C9H12Cl2N2
SMILES
CC(C)(C)C1=CC(=NC(=N1)CCl)Cl
InChI
InChI=1S/C9H12Cl2N2/c1-9(2,3)6-4-7(11)13-8(5-10)12-6/h4H,5H2,1-3H3
InChIKey
KGSKBIDYVOXHTK-UHFFFAOYSA-N
Compound name
4-tert-butyl-6-chloro-2-(chloromethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.03775 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.04503 144.4
[M+Na]+ 241.02697 155.1
[M-H]- 217.03047 145.0
[M+NH4]+ 236.07157 162.2
[M+K]+ 257.00091 150.2
[M+H-H2O]+ 201.03501 138.8
[M+HCOO]- 263.03595 154.8
[M+CH3COO]- 277.05160 187.2
[M+Na-2H]- 239.01242 150.5
[M]+ 218.03720 148.0
[M]- 218.03830 148.0
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.