CID 170306

Hydroxybutyne 3-sulfolanyl ether

Structural Information

Molecular Formula
C8H14O4S
SMILES
C1CS(CC1OCC#CCO)(O)O
InChI
InChI=1S/C8H14O4S/c9-4-1-2-5-12-8-3-6-13(10,11)7-8/h8-11H,3-7H2
InChIKey
WFMYVRAMBOSENM-UHFFFAOYSA-N
Compound name
4-(1,1-dihydroxythiolan-3-yl)oxybut-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.06128 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.06856 148.0
[M+Na]+ 229.05050 157.6
[M-H]- 205.05400 147.4
[M+NH4]+ 224.09510 167.3
[M+K]+ 245.02444 153.3
[M+H-H2O]+ 189.05854 138.7
[M+HCOO]- 251.05948 157.2
[M+CH3COO]- 265.07513 180.4
[M+Na-2H]- 227.03595 148.7
[M]+ 206.06073 143.0
[M]- 206.06183 143.0
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.