CID 3760431

735305-34-7

Structural Information

Molecular Formula
C13H10F3N3O2
SMILES
C1=CC(=CC(=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])N)C(F)(F)F
InChI
InChI=1S/C13H10F3N3O2/c14-13(15,16)8-2-1-3-9(6-8)18-12-5-4-10(19(20)21)7-11(12)17/h1-7,18H,17H2
InChIKey
YDUAABWRDNQOKM-UHFFFAOYSA-N
Compound name
4-nitro-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0725 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07978 158.1
[M+Na]+ 320.06172 165.2
[M-H]- 296.06522 160.9
[M+NH4]+ 315.10632 171.6
[M+K]+ 336.03566 156.6
[M+H-H2O]+ 280.06976 152.6
[M+HCOO]- 342.07070 180.5
[M+CH3COO]- 356.08635 200.6
[M+Na-2H]- 318.04717 164.9
[M]+ 297.07195 150.6
[M]- 297.07305 150.6
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.