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

79440
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

literature stripe

Patent stripe

patents stripe