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]+ 219.045026 144.4
[M+Na]+ 241.026968 155.1
[M-H]- 217.030474 145.0
[M+NH4]+ 236.071573 162.2
[M+K]+ 257.000908 150.2
[M+H-H2O]+ 201.035010 138.8
[M+HCOO]- 263.035951 154.8
[M+CH3COO]- 277.051601 187.2
[M+Na-2H]- 239.012416 150.5
[M]+ 218.03720142 148.0
[M]- 218.03829858 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.