CID 262558

N-(2,4-dinitrophenyl)-dl-threonine

Structural Information

Molecular Formula
C10H11N3O7
SMILES
CC(C(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C10H11N3O7/c1-5(14)9(10(15)16)11-7-3-2-6(12(17)18)4-8(7)13(19)20/h2-5,9,11,14H,1H3,(H,15,16)
InChIKey
PWOCOTZWYFGDMO-UHFFFAOYSA-N
Compound name
2-(2,4-dinitroanilino)-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.0597 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.06698 155.3
[M+Na]+ 308.04892 158.3
[M-H]- 284.05242 156.1
[M+NH4]+ 303.09352 181.9
[M+K]+ 324.02286 149.5
[M+H-H2O]+ 268.05696 157.5
[M+HCOO]- 330.05790 188.3
[M+CH3COO]- 344.07355 186.8
[M+Na-2H]- 306.03437 160.5
[M]+ 285.05915 150.5
[M]- 285.06025 150.5
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.