CID 5311508

714962-04-6

Structural Information

Molecular Formula
C11H7ClF3N3O
SMILES
C1=CC(=CC=C1NC2=CC(=NC=N2)Cl)OC(F)(F)F
InChI
InChI=1S/C11H7ClF3N3O/c12-9-5-10(17-6-16-9)18-7-1-3-8(4-2-7)19-11(13,14)15/h1-6H,(H,16,17,18)
InChIKey
XQKICFGZSQFAOB-UHFFFAOYSA-N
Compound name
6-chloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

289.02298 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.03026 156.6
[M+Na]+ 312.01220 166.8
[M-H]- 288.01570 157.0
[M+NH4]+ 307.05680 170.0
[M+K]+ 327.98614 160.9
[M+H-H2O]+ 272.02024 145.7
[M+HCOO]- 334.02118 171.0
[M+CH3COO]- 348.03683 199.1
[M+Na-2H]- 309.99765 163.8
[M]+ 289.02243 155.3
[M]- 289.02353 155.3
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