CID 1551646

N-acetyl-3,5-dinitro-l-tyrosine

Structural Information

Molecular Formula
C11H11N3O8
SMILES
CC(=O)N[C@@H](CC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H11N3O8/c1-5(15)12-7(11(17)18)2-6-3-8(13(19)20)10(16)9(4-6)14(21)22/h3-4,7,16H,2H2,1H3,(H,12,15)(H,17,18)/t7-/m0/s1
InChIKey
CFKZKLOBRPCKTF-ZETCQYMHSA-N
Compound name
(2S)-2-acetamido-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

313.05463 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.06191 165.9
[M+Na]+ 336.04385 172.2
[M+NH4]+ 331.08845 175.0
[M+K]+ 352.01779 182.0
[M-H]- 312.04735 162.2
[M+Na-2H]- 334.02930 164.1
[M]+ 313.05408 168.0
[M]- 313.05518 168.0
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