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

245
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 132.3
[M+Na]+ 171.00863 142.7
[M-H]- 147.01213 133.3
[M+NH4]+ 166.05323 152.0
[M+K]+ 186.98257 142.3
[M+H-H2O]+ 131.01667 122.3
[M+HCOO]- 193.01761 144.5
[M+CH3COO]- 207.03326 180.9
[M+Na-2H]- 168.99408 135.1
[M]+ 148.01886 130.9
[M]- 148.01996 130.9
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