CID 294314

101931-60-6

Structural Information

Molecular Formula
C12H7F6NO5
SMILES
C1=CC(=CC=C1C(=O)C(=O)CC(C(F)(F)F)(C(F)(F)F)O)[N+](=O)[O-]
InChI
InChI=1S/C12H7F6NO5/c13-11(14,15)10(22,12(16,17)18)5-8(20)9(21)6-1-3-7(4-2-6)19(23)24/h1-4,22H,5H2
InChIKey
RJLWBZHWFSHJJH-UHFFFAOYSA-N
Compound name
5,5,5-trifluoro-4-hydroxy-1-(4-nitrophenyl)-4-(trifluoromethyl)pentane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.02283 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.03011 163.0
[M+Na]+ 382.01205 169.9
[M-H]- 358.01555 158.0
[M+NH4]+ 377.05665 173.8
[M+K]+ 397.98599 163.2
[M+H-H2O]+ 342.02009 157.7
[M+HCOO]- 404.02103 174.4
[M+CH3COO]- 418.03668 202.0
[M+Na-2H]- 379.99750 168.8
[M]+ 359.02228 153.7
[M]- 359.02338 153.7
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.