CID 3328366

Isoquinoline-1-thiol

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CNC2=S

InChI

InChI=1S/C9H7NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)

InChIKey

IOYIDSMWPLNHRC-UHFFFAOYSA-N

Compound name

2H-isoquinoline-1-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 321
Patents: 161.02992 Da
Monoisotopic Mass: 1.9
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]+	162.037196	127.3
[M+Na]+	184.019138	137.6
[M-H]-	160.022644	129.8
[M+NH4]+	179.063743	148.1
[M+K]+	199.993078	132.4
[M+H-H2O]+	144.027180	121.9
[M+HCOO]-	206.028121	144.2
[M+CH3COO]-	220.043771	141.1
[M+Na-2H]-	182.004586	134.7
[M]+	161.02937142	126.8
[M]-	161.03046858	126.8

Literature stripe

literature stripe

Patent stripe

patents stripe