CID 62105

2,5-dimethyl-1,4-dithiane-2,5-diol

Structural Information

Molecular Formula
C6H12O2S2
SMILES
CC1(CSC(CS1)(C)O)O
InChI
InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3
InChIKey
NHKIYYMFGJBOTK-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1,4-dithiane-2,5-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

390
Patents

180.02788 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03516 132.0
[M+Na]+ 203.01710 138.6
[M-H]- 179.02060 132.1
[M+NH4]+ 198.06170 154.8
[M+K]+ 218.99104 135.5
[M+H-H2O]+ 163.02514 129.2
[M+HCOO]- 225.02608 139.3
[M+CH3COO]- 239.04173 171.7
[M+Na-2H]- 201.00255 135.4
[M]+ 180.02733 130.1
[M]- 180.02843 130.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe