CID 89445839

2138022-33-8

Structural Information

Molecular Formula
C7H10O2S
SMILES
C#CC1CCCS(=O)(=O)C1
InChI
InChI=1S/C7H10O2S/c1-2-7-4-3-5-10(8,9)6-7/h1,7H,3-6H2
InChIKey
NBBRRAZAQSKLLG-UHFFFAOYSA-N
Compound name
3-ethynylthiane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

158.04015 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.047426 133.5
[M+Na]+ 181.029368 144.3
[M-H]- 157.032874 136.9
[M+NH4]+ 176.073973 154.7
[M+K]+ 197.003308 140.6
[M+H-H2O]+ 141.037410 123.8
[M+HCOO]- 203.038351 145.1
[M+CH3COO]- 217.054001 180.8
[M+Na-2H]- 179.014816 136.6
[M]+ 158.03960142 127.5
[M]- 158.04069858 127.5
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