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
1
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]+ 228.09788 144.4
[M+Na]+ 250.07982 149.2
[M-H]- 226.08332 145.0
[M+NH4]+ 245.12442 159.3
[M+K]+ 266.05376 142.9
[M+H-H2O]+ 210.08786 142.5
[M+HCOO]- 272.08880 167.8
[M+CH3COO]- 286.10445 183.7
[M+Na-2H]- 248.06527 149.9
[M]+ 227.09005 139.7
[M]- 227.09115 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.