CID 55280529

Schembl6672357

Structural Information

Molecular Formula

C₈H₁₁ClO₂S₂

SMILES

CCCCC1=CC=C(S1)S(=O)(=O)Cl

InChI

InChI=1S/C8H11ClO2S2/c1-2-3-4-7-5-6-8(12-7)13(9,10)11/h5-6H,2-4H2,1H3

InChIKey

NPEQQJBTFFMVEF-UHFFFAOYSA-N

Compound name

5-butylthiophene-2-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 237.9889 Da
Monoisotopic Mass: 3.7
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]+	238.99618	149.8
[M+Na]+	260.97812	160.1
[M-H]-	236.98162	154.2
[M+NH4]+	256.02272	171.2
[M+K]+	276.95206	154.9
[M+H-H2O]+	220.98616	146.0
[M+HCOO]-	282.98710	159.1
[M+CH3COO]-	297.00275	184.8
[M+Na-2H]-	258.96357	149.9
[M]+	237.98835	156.0
[M]-	237.98945	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe