CID 2775671

166964-31-4

Structural Information

Molecular Formula

C₉H₆ClF₃N₂O₂S₂

SMILES

CN1C(=CC(=N1)C2=CC=C(S2)S(=O)(=O)Cl)C(F)(F)F

InChI

InChI=1S/C9H6ClF3N2O2S2/c1-15-7(9(11,12)13)4-5(14-15)6-2-3-8(18-6)19(10,16)17/h2-4H,1H3

InChIKey

BWVNHXIGDZASCP-UHFFFAOYSA-N

Compound name

5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 329.95114 Da
Monoisotopic Mass: 2.9
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]+	330.958416	164.4
[M+Na]+	352.940358	179.0
[M-H]-	328.943864	167.4
[M+NH4]+	347.984963	181.9
[M+K]+	368.914298	173.0
[M+H-H2O]+	312.948400	157.5
[M+HCOO]-	374.949341	170.6
[M+CH3COO]-	388.964991	198.5
[M+Na-2H]-	350.925806	163.2
[M]+	329.95059142	169.3
[M]-	329.95168858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe