CID 96802

N2-(2,4-dinitrophenyl)-l-asparagine

Structural Information

Molecular Formula
C10H10N4O7
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CC(=O)N)C(=O)O
InChI
InChI=1S/C10H10N4O7/c11-9(15)4-7(10(16)17)12-6-2-1-5(13(18)19)3-8(6)14(20)21/h1-3,7,12H,4H2,(H2,11,15)(H,16,17)/t7-/m0/s1
InChIKey
NILMEQUBTVNETI-ZETCQYMHSA-N
Compound name
(2S)-4-amino-2-(2,4-dinitroanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.05496 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.062236 157.0
[M+Na]+ 321.044178 159.5
[M-H]- 297.047684 158.5
[M+NH4]+ 316.088783 188.1
[M+K]+ 337.018118 150.8
[M+H-H2O]+ 281.052220 158.4
[M+HCOO]- 343.053161 193.5
[M+CH3COO]- 357.068811 192.5
[M+Na-2H]- 319.029626 162.2
[M]+ 298.05441142 151.3
[M]- 298.05550858 151.3
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.