CID 154699645

Ns00117895

Structural Information

Molecular Formula
C8H6F3N2O3
SMILES
C[N+](=O)C1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C8H6F3N2O3/c1-12(14)5-2-3-7(13(15)16)6(4-5)8(9,10)11/h2-4H,1H3/q+1
InChIKey
CDTIBQDIDYMTAP-UHFFFAOYSA-N
Compound name
methyl-[4-nitro-3-(trifluoromethyl)phenyl]-oxoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.03305 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.04033 137.2
[M+Na]+ 258.02227 148.1
[M+NH4]+ 253.06687 143.2
[M+K]+ 273.99621 147.7
[M-H]- 234.02577 137.1
[M+Na-2H]- 256.00772 142.5
[M]+ 235.03250 138.6
[M]- 235.03360 138.6
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

No patent data available for this compound.