CID 18752822

2,2,2-trifluoro-1-(2-nitrophenyl)ethanol

Structural Information

Molecular Formula
C8H6F3NO3
SMILES
C1=CC=C(C(=C1)C(C(F)(F)F)O)[N+](=O)[O-]
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)7(13)5-3-1-2-4-6(5)12(14)15/h1-4,7,13H
InChIKey
ABHAFAQMIBXHIR-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(2-nitrophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

221.02998 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03726 137.8
[M+Na]+ 244.01920 146.7
[M+NH4]+ 239.06380 142.8
[M+K]+ 259.99314 145.8
[M-H]- 220.02270 135.1
[M+Na-2H]- 242.00465 141.6
[M]+ 221.02943 137.8
[M]- 221.03053 137.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe