CID 18981663

88398-42-9

Structural Information

Molecular Formula

C₆H₆ClF₃N₂O₂S

SMILES

CC1=C(C(=NN1C)C(F)(F)F)S(=O)(=O)Cl

InChI

InChI=1S/C6H6ClF3N2O2S/c1-3-4(15(7,13)14)5(6(8,9)10)11-12(3)2/h1-2H3

InChIKey

SPJVLXRHVVOZDR-UHFFFAOYSA-N

Compound name

1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 261.97906 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]+	262.98634	145.7
[M+Na]+	284.96828	158.9
[M-H]-	260.97178	144.6
[M+NH4]+	280.01288	163.7
[M+K]+	300.94222	154.6
[M+H-H2O]+	244.97632	138.7
[M+HCOO]-	306.97726	154.0
[M+CH3COO]-	320.99291	189.5
[M+Na-2H]-	282.95373	147.2
[M]+	261.97851	148.1
[M]-	261.97961	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe