CID 37136

35443-90-4

Structural Information

Molecular Formula
C11H5F6NO3
SMILES
C1=CC(=CC=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C11H5F6NO3/c12-10(13,14)9(11(15,16)17)5-8(19)6-1-3-7(4-2-6)18(20)21/h1-5H
InChIKey
UVIHANWKDUFDPA-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(4-nitrophenyl)-3-(trifluoromethyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.01736 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.02464 155.2
[M+Na]+ 336.00658 163.0
[M-H]- 312.01008 151.4
[M+NH4]+ 331.05118 168.7
[M+K]+ 351.98052 155.6
[M+H-H2O]+ 296.01462 149.5
[M+HCOO]- 358.01556 169.6
[M+CH3COO]- 372.03121 196.6
[M+Na-2H]- 333.99203 159.5
[M]+ 313.01681 145.3
[M]- 313.01791 145.3
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.