CID 123871

L-topaquinone

Structural Information

Molecular Formula
C9H9NO5
SMILES
C1=C(C(=CC(=O)C1=O)O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/t5-/m0/s1
InChIKey
YWRFBISQAMHSIX-YFKPBYRVSA-N
Compound name
(2S)-2-amino-3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

102
References

574
Patents

211.04807 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.055346 141.1
[M+Na]+ 234.037288 148.5
[M-H]- 210.040794 142.1
[M+NH4]+ 229.081893 157.9
[M+K]+ 250.011228 146.7
[M+H-H2O]+ 194.045330 135.7
[M+HCOO]- 256.046271 161.2
[M+CH3COO]- 270.061921 184.6
[M+Na-2H]- 232.022736 142.1
[M]+ 211.04752142 139.1
[M]- 211.04861858 139.1
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