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

178
Patents

158.00377 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.011046 144.8
[M+Na]+ 180.992988 155.2
[M-H]- 156.996494 147.1
[M+NH4]+ 176.037593 159.2
[M+K]+ 196.966928 154.0
[M+H-H2O]+ 141.001030 131.9
[M+HCOO]- 203.001971 151.6
[M+CH3COO]- 217.017621 203.5
[M+Na-2H]- 178.978436 145.2
[M]+ 158.00322142 140.3
[M]- 158.00431858 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