CID 59524407

1246546-35-9

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

COC(=O)[C@H]1CC2=C(CN1)C=C(C=C2)O

InChI

InChI=1S/C11H13NO3/c1-15-11(14)10-5-7-2-3-9(13)4-8(7)6-12-10/h2-4,10,12-13H,5-6H2,1H3/t10-/m1/s1

InChIKey

JHAHRGPSCUPBIB-SNVBAGLBSA-N

Compound name

methyl (3R)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 207.08954 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]+	208.096816	144.0
[M+Na]+	230.078758	150.9
[M-H]-	206.082264	144.3
[M+NH4]+	225.123363	161.3
[M+K]+	246.052698	147.8
[M+H-H2O]+	190.086800	137.8
[M+HCOO]-	252.087741	160.4
[M+CH3COO]-	266.103391	180.9
[M+Na-2H]-	228.064206	149.0
[M]+	207.08899142	141.1
[M]-	207.09008858	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe