CID 130495206

1696775-92-4

Structural Information

Molecular Formula
C9H4F2O2S
SMILES
C1=C(C=C(C2=C1C(=CS2)C(=O)O)F)F
InChI
InChI=1S/C9H4F2O2S/c10-4-1-5-6(9(12)13)3-14-8(5)7(11)2-4/h1-3H,(H,12,13)
InChIKey
TVTQIDWFBFPZPJ-UHFFFAOYSA-N
Compound name
5,7-difluoro-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.99 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.99728 136.2
[M+Na]+ 236.97922 148.6
[M-H]- 212.98272 138.6
[M+NH4]+ 232.02382 158.4
[M+K]+ 252.95316 144.3
[M+H-H2O]+ 196.98726 130.3
[M+HCOO]- 258.98820 153.7
[M+CH3COO]- 273.00385 182.6
[M+Na-2H]- 234.96467 138.5
[M]+ 213.98945 138.5
[M]- 213.99055 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.