CID 105472055

1780655-03-9

Structural Information

Molecular Formula
C9H8F2O2S
SMILES
C1CC2=C(C=C(S2)C(=O)O)C(C1)(F)F
InChI
InChI=1S/C9H8F2O2S/c10-9(11)3-1-2-6-5(9)4-7(14-6)8(12)13/h4H,1-3H2,(H,12,13)
InChIKey
WWVQYNXHDUVNKQ-UHFFFAOYSA-N
Compound name
4,4-difluoro-6,7-dihydro-5H-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.0213 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.02858 140.6
[M+Na]+ 241.01052 149.8
[M-H]- 217.01402 141.5
[M+NH4]+ 236.05512 163.9
[M+K]+ 256.98446 146.3
[M+H-H2O]+ 201.01856 135.3
[M+HCOO]- 263.01950 153.7
[M+CH3COO]- 277.03515 181.9
[M+Na-2H]- 238.99597 142.1
[M]+ 218.02075 138.5
[M]- 218.02185 138.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.