CID 69566

657-15-8

Structural Information

Molecular Formula
C8H4F3NO3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C(F)(F)F
InChI
InChI=1S/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H
InChIKey
QADCNGZPRUSTJL-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

176
Patents

219.01433 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.02161 136.5
[M+Na]+ 242.00355 144.8
[M-H]- 218.00705 136.8
[M+NH4]+ 237.04815 154.1
[M+K]+ 257.97749 138.9
[M+H-H2O]+ 202.01159 133.3
[M+HCOO]- 264.01253 157.4
[M+CH3COO]- 278.02818 180.3
[M+Na-2H]- 239.98900 143.7
[M]+ 219.01378 131.4
[M]- 219.01488 131.4
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