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

70
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 141.5
[M+Na]+ 281.99602 151.5
[M-H]- 257.99952 138.5
[M+NH4]+ 277.04062 157.9
[M+K]+ 297.96996 144.5
[M+H-H2O]+ 242.00406 136.4
[M+HCOO]- 304.00500 158.2
[M+CH3COO]- 318.02065 188.3
[M+Na-2H]- 279.98147 148.6
[M]+ 259.00625 132.3
[M]- 259.00735 132.3
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