CID 71587385

Arctic acid b

Structural Information

Molecular Formula
C13H8O3S2
SMILES
CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)C(=O)O
InChI
InChI=1S/C13H8O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7H,1H3,(H,15,16)
InChIKey
MGYRUJYDDGLKCS-UHFFFAOYSA-N
Compound name
2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.9915 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.99878 177.8
[M+Na]+ 298.98072 190.9
[M-H]- 274.98422 183.5
[M+NH4]+ 294.02532 195.9
[M+K]+ 314.95466 184.9
[M+H-H2O]+ 258.98876 167.0
[M+HCOO]- 320.98970 187.1
[M+CH3COO]- 335.00535 198.0
[M+Na-2H]- 296.96617 172.5
[M]+ 275.99095 177.5
[M]- 275.99205 177.5
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.