CID 82121

2,4-dinitrophenyl-l-aspartic acid

Structural Information

Molecular Formula
C10H9N3O8
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C10H9N3O8/c14-9(15)4-7(10(16)17)11-6-2-1-5(12(18)19)3-8(6)13(20)21/h1-3,7,11H,4H2,(H,14,15)(H,16,17)/t7-/m0/s1
InChIKey
VPBRVQFBZHIBPS-ZETCQYMHSA-N
Compound name
(2S)-2-(2,4-dinitroanilino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

299.03897 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.04625 163.1
[M+Na]+ 322.02819 169.4
[M+NH4]+ 317.07279 172.1
[M+K]+ 338.00213 179.3
[M-H]- 298.03169 159.2
[M+Na-2H]- 320.01364 161.4
[M]+ 299.03842 165.2
[M]- 299.03952 165.2
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