CID 81171

6656-49-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

412
Patents

205.03506 Da
Monoisotopic Mass

3.3
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

literature stripe

Patent stripe

patents stripe