CID 141202299

2375268-01-0

Structural Information

Molecular Formula

C₄H₂ClF₃N₂O₂S

SMILES

C1=C(C=NN1C(F)(F)F)S(=O)(=O)Cl

InChI

InChI=1S/C4H2ClF3N2O2S/c5-13(11,12)3-1-9-10(2-3)4(6,7)8/h1-2H

InChIKey

YJUPDUAJHYRGDC-UHFFFAOYSA-N

Compound name

1-(trifluoromethyl)pyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 233.94775 Da
Monoisotopic Mass: 1.4
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]+	234.95503	137.5
[M+Na]+	256.93697	150.0
[M-H]-	232.94047	136.0
[M+NH4]+	251.98157	156.1
[M+K]+	272.91091	146.2
[M+H-H2O]+	216.94501	130.2
[M+HCOO]-	278.94595	146.6
[M+CH3COO]-	292.96160	181.2
[M+Na-2H]-	254.92242	141.2
[M]+	233.94720	138.5
[M]-	233.94830	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe