CID 21893

5694-47-3

Structural Information

Molecular Formula

C₆H₁₂OS₂

SMILES

CC1(SCC(S1)CO)C

InChI

InChI=1S/C6H12OS2/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3

InChIKey

MPNNLCONPWKVOX-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-1,3-dithiolan-4-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 164.03296 Da
Monoisotopic Mass: 1.4
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]+	165.04024	131.0
[M+Na]+	187.02218	139.2
[M-H]-	163.02568	133.2
[M+NH4]+	182.06678	155.6
[M+K]+	202.99612	136.4
[M+H-H2O]+	147.03022	127.7
[M+HCOO]-	209.03116	142.0
[M+CH3COO]-	223.04681	172.2
[M+Na-2H]-	185.00763	131.4
[M]+	164.03241	131.4
[M]-	164.03351	131.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe