CID 2775769

1-nitro-4-(2,2,2-trifluoroethoxy)benzene

Structural Information

Molecular Formula
C8H6F3NO3
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCC(F)(F)F
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)5-15-7-3-1-6(2-4-7)12(13)14/h1-4H,5H2
InChIKey
PPYNEIXRXPMHLF-UHFFFAOYSA-N
Compound name
1-nitro-4-(2,2,2-trifluoroethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

221.02998 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03726 138.4
[M+Na]+ 244.01920 148.1
[M+NH4]+ 239.06380 143.8
[M+K]+ 259.99314 146.1
[M-H]- 220.02270 136.3
[M+Na-2H]- 242.00465 143.0
[M]+ 221.02943 138.8
[M]- 221.03053 138.8
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