CID 483115

L-271,336

Structural Information

Molecular Formula
C17H11F3N6O6
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])O)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C17H11F3N6O6/c1-8-15(22-21-11-4-3-10(25(29)30)7-14(11)27)16(28)24(23-8)12-5-2-9(17(18,19)20)6-13(12)26(31)32/h2-7,15,27H,1H3
InChIKey
LVIZXAGRRSPEOJ-UHFFFAOYSA-N
Compound name
4-[(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.0692 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.07648 194.2
[M+Na]+ 475.05842 199.7
[M-H]- 451.06192 200.2
[M+NH4]+ 470.10302 199.7
[M+K]+ 491.03236 187.7
[M+H-H2O]+ 435.06646 190.2
[M+HCOO]- 497.06740 215.4
[M+CH3COO]- 511.08305 225.0
[M+Na-2H]- 473.04387 202.1
[M]+ 452.06865 188.9
[M]- 452.06975 188.9
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.