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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	250.07979	145.5
[M+Na]+	272.06173	152.4
[M-H]-	248.06523	145.0
[M+NH4]+	267.10633	161.2
[M+K]+	288.03567	145.4
[M+H-H2O]+	232.06977	141.3
[M+HCOO]-	294.07071	167.9
[M+CH3COO]-	308.08636	191.6
[M+Na-2H]-	270.04718	152.3
[M]+	249.07196	138.4
[M]-	249.07306	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe