CID 299203

Neopentyl glycol dimethylsulfate

Structural Information

Molecular Formula

C₇H₁₆O₆S₂

SMILES

CC(C)(COS(=O)(=O)C)COS(=O)(=O)C

InChI

InChI=1S/C7H16O6S2/c1-7(2,5-12-14(3,8)9)6-13-15(4,10)11/h5-6H2,1-4H3

InChIKey

MBBDNGMNEVIICT-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 260.03882 Da
Monoisotopic Mass: 0.3
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]+	261.04610	155.3
[M+Na]+	283.02804	162.4
[M-H]-	259.03154	155.2
[M+NH4]+	278.07264	172.1
[M+K]+	299.00198	160.5
[M+H-H2O]+	243.03608	150.3
[M+HCOO]-	305.03702	165.1
[M+CH3COO]-	319.05267	188.7
[M+Na-2H]-	281.01349	159.7
[M]+	260.03827	163.4
[M]-	260.03937	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe