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

456
Patents

119.98811 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.99539 125.6
[M+Na]+ 142.97733 136.6
[M-H]- 118.98083 125.6
[M+NH4]+ 138.02193 145.7
[M+K]+ 158.95127 135.5
[M+H-H2O]+ 102.98537 116.1
[M+HCOO]- 164.98631 137.9
[M+CH3COO]- 179.00196 172.3
[M+Na-2H]- 140.96278 129.8
[M]+ 119.98756 122.4
[M]- 119.98866 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