CID 91926955

1823388-62-0

Structural Information

Molecular Formula
C8H6BrF3N2O2
SMILES
CCOC(=O)C1=CN=C(N=C1C(F)(F)F)Br
InChI
InChI=1S/C8H6BrF3N2O2/c1-2-16-6(15)4-3-13-7(9)14-5(4)8(10,11)12/h3H,2H2,1H3
InChIKey
BXZUBWLJBNVULX-UHFFFAOYSA-N
Compound name
ethyl 2-bromo-4-(trifluoromethyl)pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.95648 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.96376 153.0
[M+Na]+ 320.94570 166.2
[M-H]- 296.94920 153.6
[M+NH4]+ 315.99030 169.8
[M+K]+ 336.91964 155.0
[M+H-H2O]+ 280.95374 149.8
[M+HCOO]- 342.95468 168.0
[M+CH3COO]- 356.97033 196.7
[M+Na-2H]- 318.93115 158.9
[M]+ 297.95593 170.2
[M]- 297.95703 170.2
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.