CID 74757

2-(2,4-dinitroanilino)ethanol

Structural Information

Molecular Formula
C8H9N3O5
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCO
InChI
InChI=1S/C8H9N3O5/c12-4-3-9-7-2-1-6(10(13)14)5-8(7)11(15)16/h1-2,5,9,12H,3-4H2
InChIKey
OTKBBNLNJMLKDT-UHFFFAOYSA-N
Compound name
2-(2,4-dinitroanilino)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

227.05421 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.061486 144.3
[M+Na]+ 250.043428 149.5
[M-H]- 226.046934 146.7
[M+NH4]+ 245.088033 159.1
[M+K]+ 266.017368 139.7
[M+H-H2O]+ 210.051470 146.7
[M+HCOO]- 272.052411 170.1
[M+CH3COO]- 286.068061 178.4
[M+Na-2H]- 248.028876 153.5
[M]+ 227.05366142 140.6
[M]- 227.05475858 140.6
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

patents stripe