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 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
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