CID 135429787

1-(4-br-phenyl)-4,4,4-trifluoro-1,2,3-butanetrione 2-((4-nitrophenyl)hydrazone)

Structural Information

Molecular Formula
C16H9BrF3N3O4
SMILES
C1=CC(=CC=C1/C(=C(/C(=O)C(F)(F)F)\N=NC2=CC=C(C=C2)[N+](=O)[O-])/O)Br
InChI
InChI=1S/C16H9BrF3N3O4/c17-10-3-1-9(2-4-10)14(24)13(15(25)16(18,19)20)22-21-11-5-7-12(8-6-11)23(26)27/h1-8,24H/b14-13+,22-21?
InChIKey
CGZUNBLDDISULF-LBAZEMSQSA-N
Compound name
(E)-4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-nitrophenyl)diazenyl]but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.97284 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.98012 189.2
[M+Na]+ 465.96206 196.3
[M-H]- 441.96556 195.1
[M+NH4]+ 461.00666 200.5
[M+K]+ 481.93600 180.7
[M+H-H2O]+ 425.97010 187.3
[M+HCOO]- 487.97104 207.7
[M+CH3COO]- 501.98669 221.5
[M+Na-2H]- 463.94751 193.6
[M]+ 442.97229 202.5
[M]- 442.97339 202.5
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.