CID 85847719

1-methanesulfonylprop-1-yne

Structural Information

Molecular Formula
C4H6O2S
SMILES
CC#CS(=O)(=O)C
InChI
InChI=1S/C4H6O2S/c1-3-4-7(2,5)6/h1-2H3
InChIKey
NMNNLOHXZRKQEJ-UHFFFAOYSA-N
Compound name
1-methylsulfonylprop-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

118.00885 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.01613 125.4
[M+Na]+ 140.99807 136.8
[M-H]- 117.00157 126.8
[M+NH4]+ 136.04267 146.5
[M+K]+ 156.97201 135.8
[M+H-H2O]+ 101.00611 115.9
[M+HCOO]- 163.00705 138.7
[M+CH3COO]- 177.02270 175.1
[M+Na-2H]- 138.98352 129.6
[M]+ 118.00830 123.1
[M]- 118.00940 123.1
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.