CID 39354

Dtxsid00962770

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

C1CNCC2=C1C=CC(=C2O)O

InChI

InChI=1S/C9H11NO2/c11-8-2-1-6-3-4-10-5-7(6)9(8)12/h1-2,10-12H,3-5H2

InChIKey

KIULDTBFEAIZCP-UHFFFAOYSA-N

Compound name

1,2,3,4-tetrahydroisoquinoline-7,8-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 165.07898 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	166.086256	133.3
[M+Na]+	188.068198	140.7
[M-H]-	164.071704	132.5
[M+NH4]+	183.112803	151.8
[M+K]+	204.042138	136.7
[M+H-H2O]+	148.076240	127.8
[M+HCOO]-	210.077181	149.5
[M+CH3COO]-	224.092831	170.8
[M+Na-2H]-	186.053646	140.1
[M]+	165.07843142	127.8
[M]-	165.07952858	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe