CID 70154

Pentafluoronitrobenzene

Structural Information

Molecular Formula
C6F5NO2
SMILES
C1(=C(C(=C(C(=C1F)F)F)F)F)[N+](=O)[O-]
InChI
InChI=1S/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
InChIKey
INUOFQAJCYUOJR-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentafluoro-6-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

324
Patents

212.98492 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.99220 128.7
[M+Na]+ 235.97414 141.1
[M-H]- 211.97764 127.5
[M+NH4]+ 231.01874 147.5
[M+K]+ 251.94808 134.1
[M+H-H2O]+ 195.98218 124.3
[M+HCOO]- 257.98312 150.0
[M+CH3COO]- 271.99877 183.5
[M+Na-2H]- 233.95959 133.2
[M]+ 212.98437 122.5
[M]- 212.98547 122.5
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