CID 82013701

Methyl 4-aminoisoquinoline-3-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

COC(=O)C1=C(C2=CC=CC=C2C=N1)N

InChI

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

InChIKey

YAAFULIRFRWYKV-UHFFFAOYSA-N

Compound name

methyl 4-aminoisoquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 202.07423 Da
Monoisotopic Mass: 2.2
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]+	203.081506	141.7
[M+Na]+	225.063448	150.7
[M-H]-	201.066954	144.9
[M+NH4]+	220.108053	160.2
[M+K]+	241.037388	147.9
[M+H-H2O]+	185.071490	134.7
[M+HCOO]-	247.072431	164.3
[M+CH3COO]-	261.088081	187.4
[M+Na-2H]-	223.048896	148.9
[M]+	202.07368142	142.1
[M]-	202.07477858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.