CID 24839

2,4-dimethyl-3-sulfolene

Structural Information

Molecular Formula

C₆H₁₀O₂S

SMILES

CC1C=C(CS1(=O)=O)C

InChI

InChI=1S/C6H10O2S/c1-5-3-6(2)9(7,8)4-5/h3,6H,4H2,1-2H3

InChIKey

GVVBJZATNQKABB-UHFFFAOYSA-N

Compound name

2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 45
Patents: 146.04015 Da
Monoisotopic Mass: 0.1
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]+	147.04743	123.9
[M+Na]+	169.02937	134.9
[M-H]-	145.03287	128.9
[M+NH4]+	164.07397	150.3
[M+K]+	185.00331	133.4
[M+H-H2O]+	129.03741	120.8
[M+HCOO]-	191.03835	144.2
[M+CH3COO]-	205.05400	170.8
[M+Na-2H]-	167.01482	127.3
[M]+	146.03960	127.0
[M]-	146.04070	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe