CID 543830

Cis-2-methyl-4-n-pentylthiane, s,s-dioxide

Structural Information

Molecular Formula

C₁₁H₂₂O₂S

SMILES

CCCCCC1CCS(=O)(=O)C(C1)C

InChI

InChI=1S/C11H22O2S/c1-3-4-5-6-11-7-8-14(12,13)10(2)9-11/h10-11H,3-9H2,1-2H3

InChIKey

YQIYUFDLPHPEEO-UHFFFAOYSA-N

Compound name

2-methyl-4-pentylthiane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.13405 Da
Monoisotopic Mass: 3.5
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]+	219.141326	146.6
[M+Na]+	241.123268	153.1
[M-H]-	217.126774	149.8
[M+NH4]+	236.167873	168.0
[M+K]+	257.097208	150.7
[M+H-H2O]+	201.131310	141.9
[M+HCOO]-	263.132251	161.6
[M+CH3COO]-	277.147901	186.6
[M+Na-2H]-	239.108716	147.9
[M]+	218.13350142	147.8
[M]-	218.13459858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.