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

literature stripe

Patent stripe

patents stripe