CID 86716009

5-bromo-2-(1,1-difluoroethyl)pyrimidine

Structural Information

Molecular Formula
C6H5BrF2N2
SMILES
CC(C1=NC=C(C=N1)Br)(F)F
InChI
InChI=1S/C6H5BrF2N2/c1-6(8,9)5-10-2-4(7)3-11-5/h2-3H,1H3
InChIKey
IDNBKRRQWMDWTL-UHFFFAOYSA-N
Compound name
5-bromo-2-(1,1-difluoroethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

221.96042 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.96770 136.1
[M+Na]+ 244.94964 149.4
[M-H]- 220.95314 137.9
[M+NH4]+ 239.99424 155.8
[M+K]+ 260.92358 138.4
[M+H-H2O]+ 204.95768 134.4
[M+HCOO]- 266.95862 153.2
[M+CH3COO]- 280.97427 185.1
[M+Na-2H]- 242.93509 145.5
[M]+ 221.95987 152.3
[M]- 221.96097 152.3
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

patents stripe