CID 725374

Methyl isoquinoline-3-carboxylate

Structural Information

Molecular Formula

C₁₁H₉NO₂

SMILES

COC(=O)C1=CC2=CC=CC=C2C=N1

InChI

InChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3

InChIKey

ZBCGBIZQNMVMPC-UHFFFAOYSA-N

Compound name

methyl isoquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 273
Patents: 187.06332 Da
Monoisotopic Mass: 2.3
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]+	188.070596	137.1
[M+Na]+	210.052538	146.1
[M-H]-	186.056044	140.6
[M+NH4]+	205.097143	156.6
[M+K]+	226.026478	143.7
[M+H-H2O]+	170.060580	130.2
[M+HCOO]-	232.061521	159.3
[M+CH3COO]-	246.077171	181.9
[M+Na-2H]-	208.037986	145.8
[M]+	187.06277142	138.9
[M]-	187.06386858	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe