CID 85008

15589-64-7

Structural Information

Molecular Formula

C₁₂H₁₄NO₃S

SMILES

C1=CC=C2C=[N+](C=CC2=C1)CCCS(=O)(=O)O

InChI

InChI=1S/C12H13NO3S/c14-17(15,16)9-3-7-13-8-6-11-4-1-2-5-12(11)10-13/h1-2,4-6,8,10H,3,7,9H2/p+1

InChIKey

TZOTUGCLLXKSEG-UHFFFAOYSA-O

Compound name

3-isoquinolin-2-ium-2-ylpropane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 252.06944 Da
Monoisotopic Mass: 0.6
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]+	253.07672	153.3
[M+Na]+	275.05866	161.9
[M-H]-	251.06216	155.7
[M+NH4]+	270.10326	169.7
[M+K]+	291.03260	152.0
[M+H-H2O]+	235.06670	149.7
[M+HCOO]-	297.06764	168.0
[M+CH3COO]-	311.08329	180.7
[M+Na-2H]-	273.04411	162.5
[M]+	252.06889	155.2
[M]-	252.06999	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe