CID 161166

L-kynurenine

Structural Information

Molecular Formula
C10H12N2O3
SMILES
C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N
InChI
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
InChIKey
YGPSJZOEDVAXAB-QMMMGPOBSA-N
Compound name
(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5263
References

18372
Patents

208.0848 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.09208 145.8
[M+Na]+ 231.07402 153.7
[M+NH4]+ 226.11862 151.4
[M+K]+ 247.04796 151.1
[M-H]- 207.07752 146.0
[M+Na-2H]- 229.05947 149.0
[M]+ 208.08425 146.4
[M]- 208.08535 146.4
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