CID 134812260

3-(but-3-en-1-yn-1-yl)-6-methyl-1,2-dithiine

Structural Information

Molecular Formula
C9H8S2
SMILES
CC1=CC=C(SS1)C#CC=C
InChI
InChI=1S/C9H8S2/c1-3-4-5-9-7-6-8(2)10-11-9/h3,6-7H,1H2,2H3
InChIKey
SEXDKVHSFVCQMZ-UHFFFAOYSA-N
Compound name
3-but-3-en-1-ynyl-6-methyldithiine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.00674 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.01402 141.5
[M+Na]+ 202.99596 152.9
[M-H]- 178.99946 145.2
[M+NH4]+ 198.04056 160.8
[M+K]+ 218.96990 147.7
[M+H-H2O]+ 163.00400 131.1
[M+HCOO]- 225.00494 149.3
[M+CH3COO]- 239.02059 186.4
[M+Na-2H]- 200.98141 141.7
[M]+ 180.00619 137.1
[M]- 180.00729 137.1
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

No patent data available for this compound.