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

1
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

literature stripe

Patent stripe

patents stripe