CID 134812267

4-(1,2-dithiin-3-yl)but-3-yne-1,2-diol

Structural Information

Molecular Formula
C8H8O2S2
SMILES
C1=CSSC(=C1)C#CC(CO)O
InChI
InChI=1S/C8H8O2S2/c9-6-7(10)3-4-8-2-1-5-11-12-8/h1-2,5,7,9-10H,6H2
InChIKey
UBVZZJXCDZSDPM-UHFFFAOYSA-N
Compound name
4-(dithiin-3-yl)but-3-yne-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.99657 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.00385 147.6
[M+Na]+ 222.98579 156.7
[M-H]- 198.98929 148.2
[M+NH4]+ 218.03039 164.3
[M+K]+ 238.95973 151.9
[M+H-H2O]+ 182.99383 137.1
[M+HCOO]- 244.99477 152.2
[M+CH3COO]- 259.01042 183.1
[M+Na-2H]- 220.97124 147.3
[M]+ 199.99602 141.7
[M]- 199.99712 141.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.