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]+ 207.068556 148.0
[M+Na]+ 229.050498 157.6
[M-H]- 205.054004 147.4
[M+NH4]+ 224.095103 167.3
[M+K]+ 245.024438 153.3
[M+H-H2O]+ 189.058540 138.7
[M+HCOO]- 251.059481 157.2
[M+CH3COO]- 265.075131 180.4
[M+Na-2H]- 227.035946 148.7
[M]+ 206.06073142 143.0
[M]- 206.06182858 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.