CID 112121

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

Structural Information

Molecular Formula
C12H15N3O6
SMILES
CC(C)CC(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)
InChIKey
STMDPCBYJCIZOD-UHFFFAOYSA-N
Compound name
2-(2,4-dinitroanilino)-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

68979
Patents

297.0961 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10338 163.3
[M+Na]+ 320.08532 166.2
[M-H]- 296.08882 165.2
[M+NH4]+ 315.12992 188.9
[M+K]+ 336.05926 157.2
[M+H-H2O]+ 280.09336 165.3
[M+HCOO]- 342.09430 194.8
[M+CH3COO]- 356.10995 193.1
[M+Na-2H]- 318.07077 167.5
[M]+ 297.09555 159.7
[M]- 297.09665 159.7
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.