CID 4995911

8-fluoro-4h-thieno[3,2-c]thiochromene-2-carboxylic acid

Structural Information

Molecular Formula
C12H7FO2S2
SMILES
C1C2=C(C3=C(S1)C=CC(=C3)F)SC(=C2)C(=O)O
InChI
InChI=1S/C12H7FO2S2/c13-7-1-2-9-8(4-7)11-6(5-16-9)3-10(17-11)12(14)15/h1-4H,5H2,(H,14,15)
InChIKey
ABVWPIVEGZQKRM-UHFFFAOYSA-N
Compound name
8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

265.98715 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.994426 150.3
[M+Na]+ 288.976368 160.8
[M-H]- 264.979874 153.4
[M+NH4]+ 284.020973 171.3
[M+K]+ 304.950308 155.3
[M+H-H2O]+ 248.984410 145.8
[M+HCOO]- 310.985351 159.6
[M+CH3COO]- 325.001001 162.5
[M+Na-2H]- 286.961816 151.9
[M]+ 265.98660142 152.4
[M]- 265.98769858 152.4
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