CID 4077921

5-bromo-4-chloro-6-methylpyrimidine

Structural Information

Molecular Formula
C5H4BrClN2
SMILES
CC1=C(C(=NC=N1)Cl)Br
InChI
InChI=1S/C5H4BrClN2/c1-3-4(6)5(7)9-2-8-3/h2H,1H3
InChIKey
COSNNPGRFRGVPC-UHFFFAOYSA-N
Compound name
5-bromo-4-chloro-6-methylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

205.92464 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.931916 126.1
[M+Na]+ 228.913858 141.2
[M-H]- 204.917364 130.5
[M+NH4]+ 223.958463 147.6
[M+K]+ 244.887798 129.1
[M+H-H2O]+ 188.921900 126.7
[M+HCOO]- 250.922841 142.6
[M+CH3COO]- 264.938491 181.5
[M+Na-2H]- 226.899306 136.1
[M]+ 205.92409142 146.7
[M]- 205.92518858 146.7
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