CID 3038691

5,6-dihydroxy-1-methyl-1,2,3,8,9,9a-hexahydro-7h-benzo(de)quinolin-7-one

Structural Information

Molecular Formula
C13H15NO3
SMILES
CN1CCC2=CC(=C(C3=C2C1CCC3=O)O)O
InChI
InChI=1S/C13H15NO3/c1-14-5-4-7-6-10(16)13(17)12-9(15)3-2-8(14)11(7)12/h6,8,16-17H,2-5H2,1H3
InChIKey
BLARQGSDYHDWII-UHFFFAOYSA-N
Compound name
5,6-dihydroxy-1-methyl-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.1052 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 151.3
[M+Na]+ 256.09442 159.4
[M-H]- 232.09792 152.0
[M+NH4]+ 251.13902 169.4
[M+K]+ 272.06836 155.3
[M+H-H2O]+ 216.10246 145.0
[M+HCOO]- 278.10340 164.7
[M+CH3COO]- 292.11905 190.3
[M+Na-2H]- 254.07987 155.8
[M]+ 233.10465 148.8
[M]- 233.10575 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.