CID 3085255

5-methylisoquinoline

Structural Information

Molecular Formula

C₁₀H₉N

SMILES

CC1=C2C=CN=CC2=CC=C1

InChI

InChI=1S/C10H9N/c1-8-3-2-4-9-7-11-6-5-10(8)9/h2-7H,1H3

InChIKey

QHRZMGDJNNDMGZ-UHFFFAOYSA-N

Compound name

5-methylisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1405
Patents: 143.0735 Da
Monoisotopic Mass: 2.5
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]+	144.08078	126.3
[M+Na]+	166.06272	135.9
[M-H]-	142.06622	129.9
[M+NH4]+	161.10732	147.9
[M+K]+	182.03666	132.8
[M+H-H2O]+	126.07076	120.0
[M+HCOO]-	188.07170	149.3
[M+CH3COO]-	202.08735	140.8
[M+Na-2H]-	164.04817	136.9
[M]+	143.07295	126.3
[M]-	143.07405	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe