CID 40428998

29358-99-4

Structural Information

Molecular Formula
C13H15N3O8
SMILES
CCOC(=O)[C@H](CC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-])NC(=O)C
InChI
InChI=1S/C13H15N3O8/c1-3-24-13(19)9(14-7(2)17)4-8-5-10(15(20)21)12(18)11(6-8)16(22)23/h5-6,9,18H,3-4H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKey
SJSFXFJUJDOSND-VIFPVBQESA-N
Compound name
ethyl (2S)-2-acetamido-3-(4-hydroxy-3,5-dinitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

341.0859 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09318 187.6
[M+Na]+ 364.07512 196.9
[M-H]- 340.07862 193.6
[M+NH4]+ 359.11972 195.3
[M+K]+ 380.04906 189.6
[M+H-H2O]+ 324.08316 173.5
[M+HCOO]- 386.08410 199.5
[M+CH3COO]- 400.09975 199.1
[M+Na-2H]- 362.06057 182.2
[M]+ 341.08535 178.4
[M]- 341.08645 178.4
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

patents stripe