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 140.5
[M+Na]+ 258.02227 148.9
[M-H]- 234.02577 142.6
[M+NH4]+ 253.06687 157.5
[M+K]+ 273.99621 138.5
[M+H-H2O]+ 218.03031 139.6
[M+HCOO]- 280.03125 163.1
[M+CH3COO]- 294.04690 182.6
[M+Na-2H]- 256.00772 150.2
[M]+ 235.03250 135.4
[M]- 235.03360 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.