CID 16728886

Chembl392538

Structural Information

Molecular Formula
C17H15F3N6O3
SMILES
CC1=C(C(=NC(=N1)NCC2=CC=CC=C2OC(F)(F)F)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C17H15F3N6O3/c1-10-14(26(27)28)15(25-8-7-21-11(25)2)24-16(23-10)22-9-12-5-3-4-6-13(12)29-17(18,19)20/h3-8H,9H2,1-2H3,(H,22,23,24)
InChIKey
STXOBIUPWPZHNI-UHFFFAOYSA-N
Compound name
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.11578 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.12306 188.9
[M+Na]+ 431.10500 197.0
[M-H]- 407.10850 191.3
[M+NH4]+ 426.14960 194.8
[M+K]+ 447.07894 187.0
[M+H-H2O]+ 391.11304 179.7
[M+HCOO]- 453.11398 206.2
[M+CH3COO]- 467.12963 219.5
[M+Na-2H]- 429.09045 194.7
[M]+ 408.11523 186.3
[M]- 408.11633 186.3
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

No patent data available for this compound.