CID 85529415

Arctinone a acetate

Structural Information

Molecular Formula
C15H12O3S2
SMILES
CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)COC(=O)C
InChI
InChI=1S/C15H12O3S2/c1-3-4-11-5-6-14(19-11)15-8-7-13(20-15)12(17)9-18-10(2)16/h5-8H,9H2,1-2H3
InChIKey
FTJMUOBDALJHSD-UHFFFAOYSA-N
Compound name
[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0228 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.03008 157.5
[M+Na]+ 327.01202 167.6
[M+NH4]+ 322.05662 161.9
[M+K]+ 342.98596 159.2
[M-H]- 303.01552 152.0
[M+Na-2H]- 324.99747 159.4
[M]+ 304.02225 157.3
[M]- 304.02335 157.3
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.