CID 18642980

N-(2,4-dinitrophenyl)-l-alanine methyl ester

Structural Information

Molecular Formula
C10H11N3O6
SMILES
C[C@@H](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/t6-/m0/s1
InChIKey
RXDDNUKGTCKLDT-LURJTMIESA-N
Compound name
methyl (2S)-2-(2,4-dinitroanilino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
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 163.2
[M+Na]+ 292.05402 169.5
[M+NH4]+ 287.09862 172.0
[M+K]+ 308.02796 178.8
[M-H]- 268.05752 158.9
[M+Na-2H]- 290.03947 161.4
[M]+ 269.06425 165.1
[M]- 269.06535 165.1
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