CID 84031236

1-methyl-5-(trifluoromethyl)-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula

C₅H₄ClF₃N₂O₂S

SMILES

CN1C(=C(C=N1)S(=O)(=O)Cl)C(F)(F)F

InChI

InChI=1S/C5H4ClF3N2O2S/c1-11-4(5(7,8)9)3(2-10-11)14(6,12)13/h2H,1H3

InChIKey

WYLMQTQGNXQZHD-UHFFFAOYSA-N

Compound name

1-methyl-5-(trifluoromethyl)pyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 247.96341 Da
Monoisotopic Mass: 1.2
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]+	248.970686	141.7
[M+Na]+	270.952628	154.5
[M-H]-	246.956134	140.4
[M+NH4]+	265.997233	160.0
[M+K]+	286.926568	150.5
[M+H-H2O]+	230.960670	134.5
[M+HCOO]-	292.961611	150.4
[M+CH3COO]-	306.977261	185.4
[M+Na-2H]-	268.938076	144.2
[M]+	247.96286142	143.3
[M]-	247.96395858	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe