CID 116473765

4-bromo-6-(2,2,2-trifluoroethoxy)pyrimidine

Structural Information

Molecular Formula
C6H4BrF3N2O
SMILES
C1=C(N=CN=C1Br)OCC(F)(F)F
InChI
InChI=1S/C6H4BrF3N2O/c7-4-1-5(12-3-11-4)13-2-6(8,9)10/h1,3H,2H2
InChIKey
MNYQKSCEFKEYNF-UHFFFAOYSA-N
Compound name
4-bromo-6-(2,2,2-trifluoroethoxy)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

255.9459 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.95318 142.8
[M+Na]+ 278.93512 156.1
[M-H]- 254.93862 143.3
[M+NH4]+ 273.97972 161.1
[M+K]+ 294.90906 145.1
[M+H-H2O]+ 238.94316 140.0
[M+HCOO]- 300.94410 159.1
[M+CH3COO]- 314.95975 188.9
[M+Na-2H]- 276.92057 151.5
[M]+ 255.94535 159.1
[M]- 255.94645 159.1
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