CID 45089622

Methyl 5-aminoisoquinoline-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

COC(=O)C1=NC=CC2=C1C=CC=C2N

InChI

InChI=1S/C11H10N2O2/c1-15-11(14)10-8-3-2-4-9(12)7(8)5-6-13-10/h2-6H,12H2,1H3

InChIKey

UZUHCAHZUNUWEP-UHFFFAOYSA-N

Compound name

methyl 5-aminoisoquinoline-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 202.07423 Da
Monoisotopic Mass: 1.6
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]+	203.08151	141.8
[M+Na]+	225.06345	155.1
[M+NH4]+	220.10805	150.0
[M+K]+	241.03739	149.0
[M-H]-	201.06695	144.2
[M+Na-2H]-	223.04890	148.6
[M]+	202.07368	144.3
[M]-	202.07478	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe