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]+ 219.028576 140.6
[M+Na]+ 241.010518 149.8
[M-H]- 217.014024 141.5
[M+NH4]+ 236.055123 163.9
[M+K]+ 256.984458 146.3
[M+H-H2O]+ 201.018560 135.3
[M+HCOO]- 263.019501 153.7
[M+CH3COO]- 277.035151 181.9
[M+Na-2H]- 238.995966 142.1
[M]+ 218.02075142 138.5
[M]- 218.02184858 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.