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

literature stripe

Patent stripe

patents stripe