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 136.5
[M+Na]+ 246.01485 146.8
[M-H]- 222.01835 136.1
[M+NH4]+ 241.05945 154.7
[M+K]+ 261.98879 140.2
[M+H-H2O]+ 206.02289 132.9
[M+HCOO]- 268.02383 156.9
[M+CH3COO]- 282.03948 183.8
[M+Na-2H]- 244.00030 142.9
[M]+ 223.02508 130.9
[M]- 223.02618 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