CID 14580058

127625-94-9

Structural Information

Molecular Formula

C₉H₅BrClNO₂S

SMILES

C1=CC2=CN=CC(=C2C(=C1)S(=O)(=O)Cl)Br

InChI

InChI=1S/C9H5BrClNO2S/c10-7-5-12-4-6-2-1-3-8(9(6)7)15(11,13)14/h1-5H

InChIKey

DETHFQYKUHNJRY-UHFFFAOYSA-N

Compound name

4-bromoisoquinoline-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 304.8913 Da
Monoisotopic Mass: 2.8
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]+	305.89858	142.6
[M+Na]+	327.88052	158.3
[M-H]-	303.88402	149.7
[M+NH4]+	322.92512	163.2
[M+K]+	343.85446	144.9
[M+H-H2O]+	287.88856	144.4
[M+HCOO]-	349.88950	153.8
[M+CH3COO]-	363.90515	193.8
[M+Na-2H]-	325.86597	152.0
[M]+	304.89075	166.4
[M]-	304.89185	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe