CID 5464517

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

Structural Information

Molecular Formula
C9H9N3O6
SMILES
C[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-5,10H,1H3,(H,13,14)/t5-/m0/s1
InChIKey
KKHLKORVTUUSBC-YFKPBYRVSA-N
Compound name
(2S)-2-(2,4-dinitroanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

68
Patents

255.04913 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.05641 149.7
[M+Na]+ 278.03835 154.0
[M-H]- 254.04185 152.0
[M+NH4]+ 273.08295 163.0
[M+K]+ 294.01229 145.1
[M+H-H2O]+ 238.04639 152.0
[M+HCOO]- 300.04733 173.6
[M+CH3COO]- 314.06298 183.6
[M+Na-2H]- 276.02380 156.4
[M]+ 255.04858 145.7
[M]- 255.04968 145.7
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