CID 71587386

Arctinone a

Structural Information

Molecular Formula
C13H10O2S2
SMILES
CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)CO
InChI
InChI=1S/C13H10O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,14H,8H2,1H3
InChIKey
SZHJGTIWJLCSCZ-UHFFFAOYSA-N
Compound name
2-hydroxy-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.0122 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.01948 146.8
[M+Na]+ 285.00142 157.6
[M+NH4]+ 280.04602 152.1
[M+K]+ 300.97536 148.8
[M-H]- 261.00492 141.8
[M+Na-2H]- 282.98687 149.4
[M]+ 262.01165 146.9
[M]- 262.01275 146.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.