CID 45598101

6-(methylsulfonyl)-1h-indazole

Structural Information

Molecular Formula

C₈H₈N₂O₂S

SMILES

CS(=O)(=O)C1=CC2=C(C=C1)C=NN2

InChI

InChI=1S/C8H8N2O2S/c1-13(11,12)7-3-2-6-5-9-10-8(6)4-7/h2-5H,1H3,(H,9,10)

InChIKey

XKPZHKXZWDTBOR-UHFFFAOYSA-N

Compound name

6-methylsulfonyl-1H-indazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 196.03065 Da
Monoisotopic Mass: 1.5
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]+	197.037926	138.8
[M+Na]+	219.019868	151.0
[M-H]-	195.023374	140.8
[M+NH4]+	214.064473	158.8
[M+K]+	234.993808	146.9
[M+H-H2O]+	179.027910	133.4
[M+HCOO]-	241.028851	156.0
[M+CH3COO]-	255.044501	176.0
[M+Na-2H]-	217.005316	145.3
[M]+	196.03010142	142.3
[M]-	196.03119858	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe