CID 121195

1899-25-8

Structural Information

Molecular Formula
C6H6O3S
SMILES
C#CCOS(=O)OCC#C
InChI
InChI=1S/C6H6O3S/c1-3-5-8-10(7)9-6-4-2/h1-2H,5-6H2
InChIKey
IBFKUDZISVEAJN-UHFFFAOYSA-N
Compound name
bis(prop-2-ynyl) sulfite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

249
Patents

158.00377 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.01105 144.8
[M+Na]+ 180.99299 155.2
[M-H]- 156.99649 147.1
[M+NH4]+ 176.03759 159.2
[M+K]+ 196.96693 154.0
[M+H-H2O]+ 141.00103 131.9
[M+HCOO]- 203.00197 151.6
[M+CH3COO]- 217.01762 203.5
[M+Na-2H]- 178.97844 145.2
[M]+ 158.00322 140.3
[M]- 158.00432 140.3
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