CID 162602

Dopamine quinone

Structural Information

Molecular Formula
C8H9NO2
SMILES
C1=CC(=O)C(=O)C=C1CCN
InChI
InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2
InChIKey
PQPXZWUZIOASKS-UHFFFAOYSA-N
Compound name
4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

66
References

403
Patents

151.06332 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.070596 128.4
[M+Na]+ 174.052538 136.7
[M-H]- 150.056044 132.0
[M+NH4]+ 169.097143 149.3
[M+K]+ 190.026478 134.7
[M+H-H2O]+ 134.060580 123.0
[M+HCOO]- 196.061521 153.1
[M+CH3COO]- 210.077171 177.3
[M+Na-2H]- 172.037986 134.0
[M]+ 151.06277142 127.0
[M]- 151.06386858 127.0
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