CID 67603

328-75-6

Structural Information

Molecular Formula
C8H3F6NO2
SMILES
C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15(16)17/h1-3H
InChIKey
GMUWJDVVXLBMEZ-UHFFFAOYSA-N
Compound name
1-nitro-3,5-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

259.0068 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.01408 154.4
[M+Na]+ 281.99602 160.2
[M+NH4]+ 277.04062 156.8
[M+K]+ 297.96996 158.7
[M-H]- 257.99952 148.8
[M+Na-2H]- 279.98147 155.8
[M]+ 259.00625 153.2
[M]- 259.00735 153.2
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