CID 2728280

161605-68-1

Structural Information

Molecular Formula
C9H10F3N3O2
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])NCCN
InChI
InChI=1S/C9H10F3N3O2/c10-9(11,12)6-1-2-7(14-4-3-13)8(5-6)15(16)17/h1-2,5,14H,3-4,13H2
InChIKey
ZKBIYCKAMFKCNV-UHFFFAOYSA-N
Compound name
N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

249.07251 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.07979 141.8
[M+Na]+ 272.06173 149.6
[M+NH4]+ 267.10633 146.6
[M+K]+ 288.03567 148.3
[M-H]- 248.06523 140.5
[M+Na-2H]- 270.04718 145.7
[M]+ 249.07196 142.0
[M]- 249.07306 142.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe