CID 130696742

Isoquinoline-4-sulfonyl fluoride

Structural Information

Molecular Formula

C₉H₆FNO₂S

SMILES

C1=CC=C2C(=C1)C=NC=C2S(=O)(=O)F

InChI

InChI=1S/C9H6FNO2S/c10-14(12,13)9-6-11-5-7-3-1-2-4-8(7)9/h1-6H

InChIKey

FWMAJSKTKKRNNO-UHFFFAOYSA-N

Compound name

isoquinoline-4-sulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.01033 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]+	212.017606	138.4
[M+Na]+	233.999548	149.4
[M-H]-	210.003054	141.1
[M+NH4]+	229.044153	157.6
[M+K]+	249.973488	145.4
[M+H-H2O]+	194.007590	131.6
[M+HCOO]-	256.008531	154.7
[M+CH3COO]-	270.024181	181.8
[M+Na-2H]-	231.984996	146.2
[M]+	211.00978142	140.2
[M]-	211.01087858	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.