CID 88405

N-methyl-2-nitro-4-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C8H7F3N2O2
SMILES
CNC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H7F3N2O2/c1-12-6-3-2-5(8(9,10)11)4-7(6)13(14)15/h2-4,12H,1H3
InChIKey
WNTLWKOCTHOISL-UHFFFAOYSA-N
Compound name
N-methyl-2-nitro-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

179
Patents

220.04596 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05324 137.8
[M+Na]+ 243.03518 146.2
[M-H]- 219.03868 138.3
[M+NH4]+ 238.07978 155.5
[M+K]+ 259.00912 139.8
[M+H-H2O]+ 203.04322 134.5
[M+HCOO]- 265.04416 160.3
[M+CH3COO]- 279.05981 184.4
[M+Na-2H]- 241.02063 145.8
[M]+ 220.04541 132.2
[M]- 220.04651 132.2
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