CID 51613

72512-00-6

Structural Information

Molecular Formula
C16H17NO3
SMILES
COC1=CC=C(C=C1)C2C3=C(C=C(C=C3)O)C(CN2)O
InChI
InChI=1S/C16H17NO3/c1-20-12-5-2-10(3-6-12)16-13-7-4-11(18)8-14(13)15(19)9-17-16/h2-8,15-19H,9H2,1H3
InChIKey
DVQHCBGOTACKAX-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.12085 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12813 161.8
[M+Na]+ 294.11007 169.1
[M-H]- 270.11357 164.2
[M+NH4]+ 289.15467 175.9
[M+K]+ 310.08401 163.5
[M+H-H2O]+ 254.11811 154.2
[M+HCOO]- 316.11905 177.1
[M+CH3COO]- 330.13470 172.0
[M+Na-2H]- 292.09552 165.9
[M]+ 271.12030 158.4
[M]- 271.12140 158.4
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.