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]+ 224.03291 142.2
[M+Na]+ 246.01485 151.4
[M+NH4]+ 241.05945 146.9
[M+K]+ 261.98879 149.2
[M-H]- 222.01835 139.2
[M+Na-2H]- 244.00030 145.6
[M]+ 223.02508 142.3
[M]- 223.02618 142.3
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