CID 19783156

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

Structural Information

Molecular Formula
C8H6F3NO2
SMILES
CC1=CC(=C(C=C1)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H6F3NO2/c1-5-2-3-6(8(9,10)11)7(4-5)12(13)14/h2-4H,1H3
InChIKey
OKKXWBAMGISRSR-UHFFFAOYSA-N
Compound name
4-methyl-2-nitro-1-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

205.03506 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.042336 134.6
[M+Na]+ 228.024278 143.9
[M-H]- 204.027784 135.2
[M+NH4]+ 223.068883 153.3
[M+K]+ 243.998218 137.7
[M+H-H2O]+ 188.032320 131.7
[M+HCOO]- 250.033261 156.0
[M+CH3COO]- 264.048911 179.8
[M+Na-2H]- 226.009726 142.1
[M]+ 205.03451142 129.8
[M]- 205.03560858 129.8
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