CID 2736166

4-nitro-1,2-bis(trifluoromethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

259.0068 Da
Monoisotopic Mass

3.5
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

No literature data available for this compound.

Patent stripe

patents stripe