CID 1115922

7521-25-7

Structural Information

Molecular Formula

C₁₁H₉NO₂S

SMILES

C1=CC=C2C(=C1)C=CN=C2SCC(=O)O

InChI

InChI=1S/C11H9NO2S/c13-10(14)7-15-11-9-4-2-1-3-8(9)5-6-12-11/h1-6H,7H2,(H,13,14)

InChIKey

PISYQRRSPUEVQL-UHFFFAOYSA-N

Compound name

2-isoquinolin-1-ylsulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 219.0354 Da
Monoisotopic Mass: 2.7
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]+	220.04268	143.6
[M+Na]+	242.02462	152.2
[M-H]-	218.02812	145.6
[M+NH4]+	237.06922	161.6
[M+K]+	257.99856	148.1
[M+H-H2O]+	202.03266	137.3
[M+HCOO]-	264.03360	159.1
[M+CH3COO]-	278.04925	183.8
[M+Na-2H]-	240.01007	148.9
[M]+	219.03485	145.9
[M]-	219.03595	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe