CID 439316

Dopaquinone

Structural Information

Molecular Formula
C9H9NO4
SMILES
C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKey
AHMIDUVKSGCHAU-LURJTMIESA-N
Compound name
(2S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

61
References

10870
Patents

195.05316 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.4
[M+Na]+ 218.04238 145.5
[M-H]- 194.04588 140.5
[M+NH4]+ 213.08698 156.4
[M+K]+ 234.01632 143.9
[M+H-H2O]+ 178.05042 132.8
[M+HCOO]- 240.05136 159.9
[M+CH3COO]- 254.06701 183.3
[M+Na-2H]- 216.02783 140.6
[M]+ 195.05261 136.4
[M]- 195.05371 136.4
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