CID 259589

N-(2,4-dinitrophenyl)valine

Structural Information

Molecular Formula
C11H13N3O6
SMILES
CC(C)C(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)
InChIKey
AYLCDVYHZOZQKM-UHFFFAOYSA-N
Compound name
2-(2,4-dinitroanilino)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
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 166.4
[M+Na]+ 306.06966 172.4
[M+NH4]+ 301.11426 175.0
[M+K]+ 322.04360 181.5
[M-H]- 282.07316 162.0
[M+Na-2H]- 304.05511 164.0
[M]+ 283.07989 168.1
[M]- 283.08099 168.1
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