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 172.6
[M+Na]+ 285.00142 186.2
[M-H]- 261.00492 178.2
[M+NH4]+ 280.04602 191.5
[M+K]+ 300.97536 179.7
[M+H-H2O]+ 245.00946 161.8
[M+HCOO]- 307.01040 182.6
[M+CH3COO]- 321.02605 183.6
[M+Na-2H]- 282.98687 168.1
[M]+ 262.01165 172.2
[M]- 262.01275 172.2
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.