CID 54456

525-72-4

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC1C2=CC(=C(C=C2CCN1)O)O

InChI

InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3

InChIKey

IBRKLUSXDYATLG-UHFFFAOYSA-N

Compound name

1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 305
References: 465
Patents: 179.09464 Da
Monoisotopic Mass: 1.0
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]+	180.101916	138.1
[M+Na]+	202.083858	146.0
[M-H]-	178.087364	137.4
[M+NH4]+	197.128463	156.3
[M+K]+	218.057798	141.7
[M+H-H2O]+	162.091900	132.6
[M+HCOO]-	224.092841	153.9
[M+CH3COO]-	238.108491	175.1
[M+Na-2H]-	200.069306	143.5
[M]+	179.09409142	133.3
[M]-	179.09518858	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe