CID 87197650

1034047-33-0

Structural Information

Molecular Formula

C₅H₂ClF₃O₂S₂

SMILES

C1=C(SC=C1S(=O)(=O)Cl)C(F)(F)F

InChI

InChI=1S/C5H2ClF3O2S2/c6-13(10,11)3-1-4(12-2-3)5(7,8)9/h1-2H

InChIKey

WPNKLVLVSSHXED-UHFFFAOYSA-N

Compound name

5-(trifluoromethyl)thiophene-3-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 249.91368 Da
Monoisotopic Mass: 2.5
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]+	250.92096	141.6
[M+Na]+	272.90290	153.3
[M-H]-	248.90640	142.5
[M+NH4]+	267.94750	162.2
[M+K]+	288.87684	148.1
[M+H-H2O]+	232.91094	135.9
[M+HCOO]-	294.91188	147.4
[M+CH3COO]-	308.92753	183.7
[M+Na-2H]-	270.88835	142.8
[M]+	249.91313	143.0
[M]-	249.91423	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe