CID 58656480

6-bromo-3-(methylsulfonyl)-1h-indazole

Structural Information

Molecular Formula

C₈H₇BrN₂O₂S

SMILES

CS(=O)(=O)C1=C2C=CC(=CC2=NN1)Br

InChI

InChI=1S/C8H7BrN2O2S/c1-14(12,13)8-6-3-2-5(9)4-7(6)10-11-8/h2-4H,1H3,(H,10,11)

InChIKey

VTPLMCLBXPNRFX-UHFFFAOYSA-N

Compound name

6-bromo-3-methylsulfonyl-2H-indazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 273.94116 Da
Monoisotopic Mass: 1.8
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]+	274.94844	141.4
[M+Na]+	296.93038	157.6
[M-H]-	272.93388	146.6
[M+NH4]+	291.97498	162.5
[M+K]+	312.90432	145.1
[M+H-H2O]+	256.93842	142.8
[M+HCOO]-	318.93936	156.8
[M+CH3COO]-	332.95501	187.4
[M+Na-2H]-	294.91583	149.3
[M]+	273.94061	163.9
[M]-	273.94171	163.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe