CID 79119

3-methylsulfolane

Structural Information

Molecular Formula

C₅H₁₀O₂S

SMILES

CC1CCS(=O)(=O)C1

InChI

InChI=1S/C5H10O2S/c1-5-2-3-8(6,7)4-5/h5H,2-4H2,1H3

InChIKey

CMJLMPKFQPJDKP-UHFFFAOYSA-N

Compound name

3-methylthiolane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 11856
Patents: 134.04015 Da
Monoisotopic Mass: 0.5
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]+	135.04743	122.9
[M+Na]+	157.02937	132.4
[M-H]-	133.03287	127.2
[M+NH4]+	152.07397	149.3
[M+K]+	173.00331	131.3
[M+H-H2O]+	117.03741	119.6
[M+HCOO]-	179.03835	142.1
[M+CH3COO]-	193.05400	167.1
[M+Na-2H]-	155.01482	126.3
[M]+	134.03960	123.8
[M]-	134.04070	123.8

Literature stripe

literature stripe

Patent stripe

patents stripe