CID 137698804

2138169-55-6

Structural Information

Molecular Formula

C₉H₁₂ClNO₃S

SMILES

C1CCC2=C(CC1)ON=C2CS(=O)(=O)Cl

InChI

InChI=1S/C9H12ClNO3S/c10-15(12,13)6-8-7-4-2-1-3-5-9(7)14-11-8/h1-6H2

InChIKey

FSPIPBLXXZZTKX-UHFFFAOYSA-N

Compound name

5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-ylmethanesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.02264 Da
Monoisotopic Mass: 2.1
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]+	250.029916	149.3
[M+Na]+	272.011858	157.1
[M-H]-	248.015364	154.2
[M+NH4]+	267.056463	166.9
[M+K]+	287.985798	158.5
[M+H-H2O]+	232.019900	144.3
[M+HCOO]-	294.020841	159.1
[M+CH3COO]-	308.036491	187.2
[M+Na-2H]-	269.997306	153.0
[M]+	249.02209142	150.2
[M]-	249.02318858	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.