CID 16728884

Chembl392537

Structural Information

Molecular Formula
C18H14F6N6O2
SMILES
CC1=C(C(=NC(=N1)NCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C18H14F6N6O2/c1-9-14(30(31)32)15(29-4-3-25-10(29)2)28-16(27-9)26-8-11-5-12(17(19,20)21)7-13(6-11)18(22,23)24/h3-7H,8H2,1-2H3,(H,26,27,28)
InChIKey
QBFBGJYAIVNGJP-UHFFFAOYSA-N
Compound name
N-[[3,5-bis(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

460.10825 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.11553 198.9
[M+Na]+ 483.09747 208.3
[M-H]- 459.10097 198.1
[M+NH4]+ 478.14207 203.1
[M+K]+ 499.07141 196.8
[M+H-H2O]+ 443.10551 188.0
[M+HCOO]- 505.10645 210.9
[M+CH3COO]- 519.12210 229.3
[M+Na-2H]- 481.08292 203.2
[M]+ 460.10770 191.8
[M]- 460.10880 191.8
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.