CID 134812265

1-chloro-4-(6-(penta-1,3-diyn-1-yl)-1,2-dithiin-3-yl)but-3-yn-2-ol

Structural Information

Molecular Formula
C13H9ClOS2
SMILES
CC#CC#CC1=CC=C(SS1)C#CC(CCl)O
InChI
InChI=1S/C13H9ClOS2/c1-2-3-4-5-12-8-9-13(17-16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3
InChIKey
JRGGVIXFQAVBFF-UHFFFAOYSA-N
Compound name
1-chloro-4-(6-penta-1,3-diynyldithiin-3-yl)but-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.97833 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.98561 179.0
[M+Na]+ 302.96755 188.6
[M-H]- 278.97105 183.8
[M+NH4]+ 298.01215 186.9
[M+K]+ 318.94149 183.9
[M+H-H2O]+ 262.97559 168.9
[M+HCOO]- 324.97653 175.8
[M+CH3COO]- 338.99218 182.0
[M+Na-2H]- 300.95300 175.0
[M]+ 279.97778 172.7
[M]- 279.97888 172.7
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.