CID 5485682

68715-88-8

Structural Information

Molecular Formula
C9H13N3O4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])N)NC(CO)CO
InChI
InChI=1S/C9H13N3O4/c10-8-3-7(12(15)16)1-2-9(8)11-6(4-13)5-14/h1-3,6,11,13-14H,4-5,10H2
InChIKey
NNVUKLWUEXAKSE-UHFFFAOYSA-N
Compound name
2-(2-amino-4-nitroanilino)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

227.0906 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.097876 144.4
[M+Na]+ 250.079818 149.2
[M-H]- 226.083324 145.0
[M+NH4]+ 245.124423 159.3
[M+K]+ 266.053758 142.9
[M+H-H2O]+ 210.087860 142.5
[M+HCOO]- 272.088801 167.8
[M+CH3COO]- 286.104451 183.7
[M+Na-2H]- 248.065266 149.9
[M]+ 227.09005142 139.7
[M]- 227.09114858 139.7
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

No patent data available for this compound.