CID 19769868

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

Structural Information

Molecular Formula
C8H6S2
SMILES
C=CC#CC1=CC=CSS1
InChI
InChI=1S/C8H6S2/c1-2-3-5-8-6-4-7-9-10-8/h2,4,6-7H,1H2
InChIKey
MFAOCJYTIKUPKA-UHFFFAOYSA-N
Compound name
3-but-3-en-1-ynyldithiine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

165.99109 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.99837 138.6
[M+Na]+ 188.98031 149.7
[M-H]- 164.98381 142.1
[M+NH4]+ 184.02491 158.2
[M+K]+ 204.95425 144.6
[M+H-H2O]+ 148.98835 128.1
[M+HCOO]- 210.98929 146.7
[M+CH3COO]- 225.00494 150.2
[M+Na-2H]- 186.96576 139.8
[M]+ 165.99054 133.6
[M]- 165.99164 133.6
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