CID 86109473

(4rs)-2-(1,1-dimethylethyl)-1,2,3,4-tetrahydroisoquinoline-4,6,8-triol hemisulphate

Structural Information

Molecular Formula
C13H19NO3
SMILES
CC(C)(C)N1CC(C2=C(C1)C(=CC(=C2)O)O)O
InChI
InChI=1S/C13H19NO3/c1-13(2,3)14-6-10-9(12(17)7-14)4-8(15)5-11(10)16/h4-5,12,15-17H,6-7H2,1-3H3
InChIKey
IZKYGSKCDUZPHZ-UHFFFAOYSA-N
Compound name
2-tert-butyl-3,4-dihydro-1H-isoquinoline-4,6,8-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.13649 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.14377 154.1
[M+Na]+ 260.12571 165.3
[M+NH4]+ 255.17031 161.1
[M+K]+ 276.09965 160.9
[M-H]- 236.12921 153.9
[M+Na-2H]- 258.11116 157.0
[M]+ 237.13594 155.5
[M]- 237.13704 155.5
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

No patent data available for this compound.