CID 96810

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

Structural Information

Molecular Formula
C11H13N3O6
SMILES
CC(C)[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/t10-/m0/s1
InChIKey
AYLCDVYHZOZQKM-JTQLQIEISA-N
Compound name
(2S)-2-(2,4-dinitroanilino)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

283.08044 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08772 158.5
[M+Na]+ 306.06966 161.8
[M-H]- 282.07316 160.5
[M+NH4]+ 301.11426 185.1
[M+K]+ 322.04360 153.0
[M+H-H2O]+ 266.07770 160.6
[M+HCOO]- 328.07864 191.4
[M+CH3COO]- 342.09429 190.2
[M+Na-2H]- 304.05511 163.2
[M]+ 283.07989 154.5
[M]- 283.08099 154.5
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.