CID 5461178

But-3-yn-2-yl methanesulfonate

Structural Information

Molecular Formula
C5H8O3S
SMILES
CC(C#C)OS(=O)(=O)C
InChI
InChI=1S/C5H8O3S/c1-4-5(2)8-9(3,6)7/h1,5H,2-3H3
InChIKey
ZXTGFMXFEMKHHX-UHFFFAOYSA-N
Compound name
but-3-yn-2-yl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

204
Patents

148.01941 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.02669 124.6
[M+Na]+ 171.00863 133.8
[M+NH4]+ 166.05323 128.3
[M+K]+ 186.98257 126.1
[M-H]- 147.01213 115.0
[M+Na-2H]- 168.99408 124.8
[M]+ 148.01886 122.6
[M]- 148.01996 122.6
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