CID 98119

Einecs 216-742-5

Structural Information

Molecular Formula
C15H13N3O6
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16H,8H2,(H,19,20)
InChIKey
HJQHTLAEPSKXQJ-UHFFFAOYSA-N
Compound name
2-(2,4-dinitroanilino)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

25
Patents

331.08044 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08772 171.0
[M+Na]+ 354.06966 173.0
[M-H]- 330.07316 175.7
[M+NH4]+ 349.11426 180.5
[M+K]+ 370.04360 162.5
[M+H-H2O]+ 314.07770 171.2
[M+HCOO]- 376.07864 194.0
[M+CH3COO]- 390.09429 197.5
[M+Na-2H]- 352.05511 177.4
[M]+ 331.07989 166.5
[M]- 331.08099 166.5
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