CID 16728890

Chembl233377

Structural Information

Molecular Formula
C17H14F4N6O2
SMILES
CC1=C(C(=NC(=N1)NCC2=C(C=C(C=C2)C(F)(F)F)F)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C17H14F4N6O2/c1-9-14(27(28)29)15(26-6-5-22-10(26)2)25-16(24-9)23-8-11-3-4-12(7-13(11)18)17(19,20)21/h3-7H,8H2,1-2H3,(H,23,24,25)
InChIKey
FVGAISCJBQAUCC-UHFFFAOYSA-N
Compound name
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.11145 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.11873 189.5
[M+Na]+ 433.10067 198.9
[M-H]- 409.10417 190.9
[M+NH4]+ 428.14527 195.7
[M+K]+ 449.07461 187.8
[M+H-H2O]+ 393.10871 179.8
[M+HCOO]- 455.10965 205.6
[M+CH3COO]- 469.12530 221.3
[M+Na-2H]- 431.08612 193.7
[M]+ 410.11090 185.0
[M]- 410.11200 185.0
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

No patent data available for this compound.