CID 134812258

1-chloro-3-(5'-(penta-1,3-diyn-1-yl)-[2,2'-bithiophen]-5-yl)prop-2-yn-1-ol

Structural Information

Molecular Formula
C16H9ClOS2
SMILES
CC#CC#CC1=CC=C(S1)C2=CC=C(S2)C#CC(O)Cl
InChI
InChI=1S/C16H9ClOS2/c1-2-3-4-5-12-6-9-14(19-12)15-10-7-13(20-15)8-11-16(17)18/h6-7,9-10,16,18H,1H3
InChIKey
OYLJCCZNUIYGGT-UHFFFAOYSA-N
Compound name
1-chloro-3-[5-(5-penta-1,3-diynylthiophen-2-yl)thiophen-2-yl]prop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.97833 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.98561 194.8
[M+Na]+ 338.96755 206.4
[M-H]- 314.97105 200.0
[M+NH4]+ 334.01215 203.3
[M+K]+ 354.94149 199.7
[M+H-H2O]+ 298.97559 183.6
[M+HCOO]- 360.97653 192.9
[M+CH3COO]- 374.99218 197.6
[M+Na-2H]- 336.95300 188.5
[M]+ 315.97778 189.5
[M]- 315.97888 189.5
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

No patent data available for this compound.