CID 118086177

1-fluoro-5-methyl-4-nitro-2-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C8H5F4NO2
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)F
InChI
InChI=1S/C8H5F4NO2/c1-4-2-6(9)5(8(10,11)12)3-7(4)13(14)15/h2-3H,1H3
InChIKey
ZMUFIMGZZWWZOS-UHFFFAOYSA-N
Compound name
1-fluoro-5-methyl-4-nitro-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

223.02563 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.032906 136.5
[M+Na]+ 246.014848 146.8
[M-H]- 222.018354 136.1
[M+NH4]+ 241.059453 154.7
[M+K]+ 261.988788 140.2
[M+H-H2O]+ 206.022890 132.9
[M+HCOO]- 268.023831 156.9
[M+CH3COO]- 282.039481 183.8
[M+Na-2H]- 244.000296 142.9
[M]+ 223.02508142 130.9
[M]- 223.02617858 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

No literature data available for this compound.

Patent stripe

patents stripe