CID 14111638

1-nitro-4-(pentafluoroethyl)benzene

Structural Information

Molecular Formula
C8H4F5NO2
SMILES
C1=CC(=CC=C1C(C(F)(F)F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H4F5NO2/c9-7(10,8(11,12)13)5-1-3-6(4-2-5)14(15)16/h1-4H
InChIKey
NWBQMKBXBNAKQN-UHFFFAOYSA-N
Compound name
1-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

241.01622 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.02350 139.2
[M+Na]+ 264.00544 148.1
[M-H]- 240.00894 137.0
[M+NH4]+ 259.05004 156.0
[M+K]+ 279.97938 141.5
[M+H-H2O]+ 224.01348 134.7
[M+HCOO]- 286.01442 156.9
[M+CH3COO]- 300.03007 184.9
[M+Na-2H]- 261.99089 147.5
[M]+ 241.01567 130.9
[M]- 241.01677 130.9
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