CID 124093677

4,7-difluoro-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H4F2O2S
SMILES
C1=CC(=C2C(=C1F)C=C(S2)C(=O)O)F
InChI
InChI=1S/C9H4F2O2S/c10-5-1-2-6(11)8-4(5)3-7(14-8)9(12)13/h1-3H,(H,12,13)
InChIKey
HKFZAAINGJZEFM-UHFFFAOYSA-N
Compound name
4,7-difluoro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

213.99 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.99728 141.7
[M+Na]+ 236.97922 152.9
[M+NH4]+ 232.02382 149.4
[M+K]+ 252.95316 147.1
[M-H]- 212.98272 140.6
[M+Na-2H]- 234.96467 145.6
[M]+ 213.98945 143.3
[M]- 213.99055 143.3
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

patents stripe