CID 5346613

4,4,4-trifluoro-3-hydroxy-1-(4-nitrophenyl)but-2-en-1-one

Structural Information

Molecular Formula
C10H6F3NO4
SMILES
C1=CC(=CC=C1/C(=C/C(=O)C(F)(F)F)/O)[N+](=O)[O-]
InChI
InChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-5,15H/b8-5-
InChIKey
HMGLDQCVKKKFMH-YVMONPNESA-N
Compound name
(Z)-1,1,1-trifluoro-4-hydroxy-4-(4-nitrophenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.0249 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.03218 147.3
[M+Na]+ 284.01412 154.2
[M-H]- 260.01762 145.9
[M+NH4]+ 279.05872 162.2
[M+K]+ 299.98806 147.4
[M+H-H2O]+ 244.02216 144.0
[M+HCOO]- 306.02310 165.4
[M+CH3COO]- 320.03875 184.6
[M+Na-2H]- 281.99957 152.0
[M]+ 261.02435 140.9
[M]- 261.02545 140.9
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.