CID 162788

55947-46-1

Structural Information

Molecular Formula
C3H4O3S
SMILES
C#CCS(=O)(=O)O
InChI
InChI=1S/C3H4O3S/c1-2-3-7(4,5)6/h1H,3H2,(H,4,5,6)
InChIKey
UOCCVDMCNJYVIW-UHFFFAOYSA-N
Compound name
prop-2-yne-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1248
Patents

119.98811 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.995386 125.6
[M+Na]+ 142.977328 136.6
[M-H]- 118.980834 125.6
[M+NH4]+ 138.021933 145.7
[M+K]+ 158.951268 135.5
[M+H-H2O]+ 102.985370 116.1
[M+HCOO]- 164.986311 137.9
[M+CH3COO]- 179.001961 172.3
[M+Na-2H]- 140.962776 129.8
[M]+ 119.98756142 122.4
[M]- 119.98865858 122.4
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

patents stripe