CID 21932108

86843-08-5

Structural Information

Molecular Formula

C₅H₆O₃S₂

SMILES

C1=CSC=C1CS(=O)(=O)O

InChI

InChI=1S/C5H6O3S2/c6-10(7,8)4-5-1-2-9-3-5/h1-3H,4H2,(H,6,7,8)

InChIKey

UKMHIWZYRJCESC-UHFFFAOYSA-N

Compound name

thiophen-3-ylmethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 177.97583 Da
Monoisotopic Mass: 0.3
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]+	178.98311	135.0
[M+Na]+	200.96505	144.7
[M-H]-	176.96855	137.8
[M+NH4]+	196.00965	156.8
[M+K]+	216.93899	141.3
[M+H-H2O]+	160.97309	130.7
[M+HCOO]-	222.97403	148.6
[M+CH3COO]-	236.98968	170.4
[M+Na-2H]-	198.95050	137.3
[M]+	177.97528	137.8
[M]-	177.97638	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe