CID 3338790

37497-86-2

Structural Information

Molecular Formula

C₁₁H₈ClNO₂

SMILES

COC(=O)C1=CN=C(C2=CC=CC=C21)Cl

InChI

InChI=1S/C11H8ClNO2/c1-15-11(14)9-6-13-10(12)8-5-3-2-4-7(8)9/h2-6H,1H3

InChIKey

YTJDBMFLRYQTPT-UHFFFAOYSA-N

Compound name

methyl 1-chloroisoquinoline-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 221.02435 Da
Monoisotopic Mass: 2.9
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]+	222.03163	142.7
[M+Na]+	244.01357	158.5
[M+NH4]+	239.05817	151.9
[M+K]+	259.98751	150.9
[M-H]-	220.01707	145.2
[M+Na-2H]-	241.99902	150.5
[M]+	221.02380	146.1
[M]-	221.02490	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe