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]+ 236.040326 140.5
[M+Na]+ 258.022268 148.9
[M-H]- 234.025774 142.6
[M+NH4]+ 253.066873 157.5
[M+K]+ 273.996208 138.5
[M+H-H2O]+ 218.030310 139.6
[M+HCOO]- 280.031251 163.1
[M+CH3COO]- 294.046901 182.6
[M+Na-2H]- 256.007716 150.2
[M]+ 235.03250142 135.4
[M]- 235.03359858 135.4
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.