CID 21118956

63549-11-1

Structural Information

Molecular Formula

C₁₀H₁₄O₃S

SMILES

CC1CCC2=C(C1)OS(=O)(=O)C=C2C

InChI

InChI=1S/C10H14O3S/c1-7-3-4-9-8(2)6-14(11,12)13-10(9)5-7/h6-7H,3-5H2,1-2H3

InChIKey

LERWMOJKRXJYAC-UHFFFAOYSA-N

Compound name

4,7-dimethyl-5,6,7,8-tetrahydro-1,2lambda6-benzoxathiine 2,2-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 214.06636 Da
Monoisotopic Mass: 1.6
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]+	215.073636	139.3
[M+Na]+	237.055578	148.8
[M-H]-	213.059084	144.9
[M+NH4]+	232.100183	160.8
[M+K]+	253.029518	147.5
[M+H-H2O]+	197.063620	134.7
[M+HCOO]-	259.064561	154.1
[M+CH3COO]-	273.080211	184.3
[M+Na-2H]-	235.041026	145.0
[M]+	214.06581142	141.5
[M]-	214.06690858	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe