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]+ 298.079776 158.1
[M+Na]+ 320.061718 165.2
[M-H]- 296.065224 160.9
[M+NH4]+ 315.106323 171.6
[M+K]+ 336.035658 156.6
[M+H-H2O]+ 280.069760 152.6
[M+HCOO]- 342.070701 180.5
[M+CH3COO]- 356.086351 200.6
[M+Na-2H]- 318.047166 164.9
[M]+ 297.07195142 150.6
[M]- 297.07304858 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.