CID 71305980

1273567-42-2

Structural Information

Molecular Formula

C₁₀H₈ClNO₂S

SMILES

CC1=C2C=NC=CC2=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C10H8ClNO2S/c1-7-2-3-10(15(11,13)14)8-4-5-12-6-9(7)8/h2-6H,1H3

InChIKey

ILGKLJCAUKEOPG-UHFFFAOYSA-N

Compound name

8-methylisoquinoline-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 240.99643 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]+	242.003706	145.9
[M+Na]+	263.985648	157.8
[M-H]-	239.989154	150.1
[M+NH4]+	259.030253	165.1
[M+K]+	279.959588	152.7
[M+H-H2O]+	223.993690	140.9
[M+HCOO]-	285.994631	158.2
[M+CH3COO]-	300.010281	187.1
[M+Na-2H]-	261.971096	152.7
[M]+	240.99588142	151.4
[M]-	240.99697858	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe