CID 18752822

700362-32-9

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

14
Patents

221.02998 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.037256 137.6
[M+Na]+ 244.019198 145.1
[M-H]- 220.022704 136.4
[M+NH4]+ 239.063803 154.4
[M+K]+ 259.993138 138.9
[M+H-H2O]+ 204.027240 134.6
[M+HCOO]- 266.028181 156.8
[M+CH3COO]- 280.043831 178.5
[M+Na-2H]- 242.004646 144.3
[M]+ 221.02943142 131.3
[M]- 221.03052858 131.3
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