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

1
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

patents stripe