CID 120006

1-propyne-1-sulfonic acid, sodium salt

Structural Information

Molecular Formula
C3H4O3S
SMILES
CC#CS(=O)(=O)O
InChI
InChI=1S/C3H4O3S/c1-2-3-7(4,5)6/h1H3,(H,4,5,6)
InChIKey
FYHLDUXIKXBAAT-UHFFFAOYSA-N
Compound name
prop-1-yne-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

693
Patents

119.98811 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.995386 125.9
[M+Na]+ 142.977328 137.0
[M-H]- 118.980834 125.9
[M+NH4]+ 138.021933 146.1
[M+K]+ 158.951268 135.8
[M+H-H2O]+ 102.985370 116.4
[M+HCOO]- 164.986311 138.2
[M+CH3COO]- 179.001961 171.7
[M+Na-2H]- 140.962776 130.1
[M]+ 119.98756142 122.7
[M]- 119.98865858 122.7
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