CID 177800427

1,3-dichloroisoquinoline-8-sulfonyl chloride

Structural Information

Molecular Formula

C₉H₄Cl₃NO₂S

SMILES

C1=CC2=CC(=NC(=C2C(=C1)S(=O)(=O)Cl)Cl)Cl

InChI

InChI=1S/C9H4Cl3NO2S/c10-7-4-5-2-1-3-6(16(12,14)15)8(5)9(11)13-7/h1-4H

InChIKey

MZKJVNRYUFJVBS-UHFFFAOYSA-N

Compound name

1,3-dichloroisoquinoline-8-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 294.90283 Da
Monoisotopic Mass: 4.0
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]+	295.910106	152.3
[M+Na]+	317.892048	165.1
[M-H]-	293.895554	155.3
[M+NH4]+	312.936653	169.8
[M+K]+	333.865988	158.9
[M+H-H2O]+	277.900090	148.9
[M+HCOO]-	339.901031	154.5
[M+CH3COO]-	353.916681	195.2
[M+Na-2H]-	315.877496	157.1
[M]+	294.90228142	158.6
[M]-	294.90337858	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.