CID 167734674

2913279-15-7

Structural Information

Molecular Formula

C₅H₆BrClN₂O₂S

SMILES

CCN1C(=CC(=N1)Br)S(=O)(=O)Cl

InChI

InChI=1S/C5H6BrClN2O2S/c1-2-9-5(12(7,10)11)3-4(6)8-9/h3H,2H2,1H3

InChIKey

BWBVDFVLTQZYRJ-UHFFFAOYSA-N

Compound name

3-bromo-1-ethylpyrazole-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.9022 Da
Monoisotopic Mass: 1.9
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]+	272.909476	137.1
[M+Na]+	294.891418	153.6
[M-H]-	270.894924	142.6
[M+NH4]+	289.936023	158.7
[M+K]+	310.865358	141.0
[M+H-H2O]+	254.899460	138.5
[M+HCOO]-	316.900401	149.0
[M+CH3COO]-	330.916051	187.6
[M+Na-2H]-	292.876866	142.6
[M]+	271.90165142	161.2
[M]-	271.90274858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.