CID 20844

4722-05-8

Structural Information

Molecular Formula

C₁₀H₁₁NO₂

SMILES

CC1=NCCC2=CC(=C(C=C12)O)O

InChI

InChI=1S/C10H11NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-5,12-13H,2-3H2,1H3

InChIKey

DWHSGRLKLUGKOU-UHFFFAOYSA-N

Compound name

1-methyl-3,4-dihydroisoquinoline-6,7-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 94
Patents: 177.07898 Da
Monoisotopic Mass: 0.9
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]+	178.086256	135.7
[M+Na]+	200.068198	145.1
[M-H]-	176.071704	136.9
[M+NH4]+	195.112803	154.9
[M+K]+	216.042138	141.5
[M+H-H2O]+	160.076240	130.0
[M+HCOO]-	222.077181	154.6
[M+CH3COO]-	236.092831	177.1
[M+Na-2H]-	198.053646	142.7
[M]+	177.07843142	134.3
[M]-	177.07952858	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe