CID 170962

1-propanesulfonic acid, 3-chloro-, sodium salt

Structural Information

Molecular Formula

C₃H₇ClO₃S

SMILES

C(CS(=O)(=O)O)CCl

InChI

InChI=1S/C3H7ClO3S/c4-2-1-3-8(5,6)7/h1-3H2,(H,5,6,7)

InChIKey

CEPMBESUVXXFST-UHFFFAOYSA-N

Compound name

3-chloropropane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 771
Patents: 157.98044 Da
Monoisotopic Mass: 0.1
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]+	158.98772	125.5
[M+Na]+	180.96966	134.9
[M-H]-	156.97316	125.3
[M+NH4]+	176.01426	147.2
[M+K]+	196.94360	131.9
[M+H-H2O]+	140.97770	122.9
[M+HCOO]-	202.97864	138.4
[M+CH3COO]-	216.99429	167.8
[M+Na-2H]-	178.95511	130.4
[M]+	157.97989	129.8
[M]-	157.98099	129.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe