CID 66509474

1354706-47-0

Structural Information

Molecular Formula

C₅H₄ClF₃N₂O₂S

SMILES

C1=CN(N=C1S(=O)(=O)Cl)CC(F)(F)F

InChI

InChI=1S/C5H4ClF3N2O2S/c6-14(12,13)4-1-2-11(10-4)3-5(7,8)9/h1-2H,3H2

InChIKey

LHEWERHADPJETO-UHFFFAOYSA-N

Compound name

1-(2,2,2-trifluoroethyl)pyrazole-3-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 247.96341 Da
Monoisotopic Mass: 1.6
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]+	248.97069	142.1
[M+Na]+	270.95263	154.1
[M-H]-	246.95613	140.4
[M+NH4]+	265.99723	160.1
[M+K]+	286.92657	150.1
[M+H-H2O]+	230.96067	134.6
[M+HCOO]-	292.96161	150.8
[M+CH3COO]-	306.97726	184.2
[M+Na-2H]-	268.93808	145.3
[M]+	247.96286	143.4
[M]-	247.96396	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe