CID 57914

100482-54-0

Structural Information

Molecular Formula
C11H7F6NO3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(C=C(C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C11H7F6NO3/c12-10(13,14)9(11(15,16)17)5-8(19)6-2-1-3-7(4-6)18(20)21/h1-5,8,19H
InChIKey
IDDNADSOAFYBIV-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(3-nitrophenyl)-3-(trifluoromethyl)but-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.03302 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.04030 156.0
[M+Na]+ 338.02224 163.1
[M-H]- 314.02574 150.8
[M+NH4]+ 333.06684 168.9
[M+K]+ 353.99618 155.5
[M+H-H2O]+ 298.03028 150.5
[M+HCOO]- 360.03122 168.8
[M+CH3COO]- 374.04687 195.0
[M+Na-2H]- 336.00769 159.9
[M]+ 315.03247 145.0
[M]- 315.03357 145.0
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.