CID 14009516

N-(2,4-dinitrophenyl)norleucine

Structural Information

Molecular Formula
C12H15N3O6
SMILES
CCCC[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O6/c1-2-3-4-10(12(16)17)13-9-6-5-8(14(18)19)7-11(9)15(20)21/h5-7,10,13H,2-4H2,1H3,(H,16,17)/t10-/m0/s1
InChIKey
BXMHDHVQCLEBPS-JTQLQIEISA-N
Compound name
(2S)-2-(2,4-dinitroanilino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0961 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.103376 164.2
[M+Na]+ 320.085318 167.2
[M-H]- 296.088824 166.0
[M+NH4]+ 315.129923 189.8
[M+K]+ 336.059258 157.6
[M+H-H2O]+ 280.093360 165.9
[M+HCOO]- 342.094301 199.5
[M+CH3COO]- 356.109951 192.5
[M+Na-2H]- 318.070766 169.4
[M]+ 297.09555142 161.1
[M]- 297.09664858 161.1
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.