CID 84698178

2-methyl-4,5,6,7-tetrahydro-2h-indazole-3-sulfonyl chloride

Structural Information

Molecular Formula

C₈H₁₁ClN₂O₂S

SMILES

CN1C(=C2CCCCC2=N1)S(=O)(=O)Cl

InChI

InChI=1S/C8H11ClN2O2S/c1-11-8(14(9,12)13)6-4-2-3-5-7(6)10-11/h2-5H2,1H3

InChIKey

YYBOAZUOHSUHIC-UHFFFAOYSA-N

Compound name

2-methyl-4,5,6,7-tetrahydroindazole-3-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.02298 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]+	235.030256	148.4
[M+Na]+	257.012198	159.2
[M-H]-	233.015704	150.9
[M+NH4]+	252.056803	168.3
[M+K]+	272.986138	155.3
[M+H-H2O]+	217.020240	143.5
[M+HCOO]-	279.021181	158.0
[M+CH3COO]-	293.036831	184.5
[M+Na-2H]-	254.997646	151.4
[M]+	234.02243142	151.6
[M]-	234.02352858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.