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]+ 159.04743 133.5
[M+Na]+ 181.02937 144.3
[M-H]- 157.03287 136.9
[M+NH4]+ 176.07397 154.7
[M+K]+ 197.00331 140.6
[M+H-H2O]+ 141.03741 123.8
[M+HCOO]- 203.03835 145.1
[M+CH3COO]- 217.05400 180.8
[M+Na-2H]- 179.01482 136.6
[M]+ 158.03960 127.5
[M]- 158.04070 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