CID 10014817

Arctinone b

Structural Information

Molecular Formula
C13H10OS2
SMILES
CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)C
InChI
InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3
InChIKey
UPOWHCBUDJLAIB-UHFFFAOYSA-N
Compound name
1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

246.0173 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.02458 168.6
[M+Na]+ 269.00652 182.9
[M-H]- 245.01002 175.6
[M+NH4]+ 264.05112 188.9
[M+K]+ 284.98046 176.7
[M+H-H2O]+ 229.01456 157.7
[M+HCOO]- 291.01550 179.8
[M+CH3COO]- 305.03115 180.5
[M+Na-2H]- 266.99197 164.2
[M]+ 246.01675 168.7
[M]- 246.01785 168.7
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

patents stripe