CID 121396840

Methyl 7-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylate hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₂FNO₂

SMILES

COC(=O)C1=C(C=CC2=C1CNCC2)F

InChI

InChI=1S/C11H12FNO2/c1-15-11(14)10-8-6-13-5-4-7(8)2-3-9(10)12/h2-3,13H,4-6H2,1H3

InChIKey

AXXVEPGWWKFZDO-UHFFFAOYSA-N

Compound name

methyl 7-fluoro-1,2,3,4-tetrahydroisoquinoline-8-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 209.0852 Da
Monoisotopic Mass: 1.3
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]+	210.092476	143.4
[M+Na]+	232.074418	150.9
[M-H]-	208.077924	143.7
[M+NH4]+	227.119023	161.4
[M+K]+	248.048358	147.6
[M+H-H2O]+	192.082460	136.1
[M+HCOO]-	254.083401	160.1
[M+CH3COO]-	268.099051	183.9
[M+Na-2H]-	230.059866	148.2
[M]+	209.08465142	139.7
[M]-	209.08574858	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe