CID 15487857

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

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₆

SMILES

CC(C)C[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H15N3O6/c1-7(2)5-10(12(16)17)13-9-4-3-8(14(18)19)6-11(9)15(20)21/h3-4,6-7,10,13H,5H2,1-2H3,(H,16,17)/t10-/m0/s1

InChIKey

STMDPCBYJCIZOD-JTQLQIEISA-N

Compound name

(2S)-2-(2,4-dinitroanilino)-4-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 68979
Patents: 297.0961 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	298.103376	163.3
[M+Na]+	320.085318	166.2
[M-H]-	296.088824	165.2
[M+NH4]+	315.129923	188.9
[M+K]+	336.059258	157.2
[M+H-H2O]+	280.093360	165.3
[M+HCOO]-	342.094301	194.8
[M+CH3COO]-	356.109951	193.1
[M+Na-2H]-	318.070766	167.5
[M]+	297.09555142	159.7
[M]-	297.09664858	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe