CID 727196

327098-68-0

Structural Information

Molecular Formula
C11H7BrF3N3
SMILES
C1=CC(=CC=C1C2=CC(=NC(=N2)N)C(F)(F)F)Br
InChI
InChI=1S/C11H7BrF3N3/c12-7-3-1-6(2-4-7)8-5-9(11(13,14)15)18-10(16)17-8/h1-5H,(H2,16,17,18)
InChIKey
KJXMTKNZTBVNTC-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

316.97754 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.98482 162.2
[M+Na]+ 339.96676 175.2
[M-H]- 315.97026 165.3
[M+NH4]+ 335.01136 177.6
[M+K]+ 355.94070 161.6
[M+H-H2O]+ 299.97480 157.8
[M+HCOO]- 361.97574 178.2
[M+CH3COO]- 375.99139 202.9
[M+Na-2H]- 337.95221 168.4
[M]+ 316.97699 175.6
[M]- 316.97809 175.6
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