CID 611021

Methyl n-(2,4-dinitrophenyl)alaninate

Structural Information

Molecular Formula
C10H11N3O6
SMILES
CC(C(=O)OC)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H11N3O6/c1-6(10(14)19-2)11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-6,11H,1-2H3
InChIKey
RXDDNUKGTCKLDT-UHFFFAOYSA-N
Compound name
methyl 2-(2,4-dinitroanilino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

269.0648 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07208 155.6
[M+Na]+ 292.05402 160.0
[M-H]- 268.05752 159.1
[M+NH4]+ 287.09862 169.1
[M+K]+ 308.02796 151.7
[M+H-H2O]+ 252.06206 157.5
[M+HCOO]- 314.06300 180.6
[M+CH3COO]- 328.07865 188.6
[M+Na-2H]- 290.03947 162.2
[M]+ 269.06425 153.5
[M]- 269.06535 153.6
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.