CID 137944091

5-fluoro-4-formyl-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C10H5FO3S
SMILES
C1=CC2=C(C=C(S2)C(=O)O)C(=C1F)C=O
InChI
InChI=1S/C10H5FO3S/c11-7-1-2-8-5(6(7)4-12)3-9(15-8)10(13)14/h1-4H,(H,13,14)
InChIKey
KQTVIEKTSACAEA-UHFFFAOYSA-N
Compound name
5-fluoro-4-formyl-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.99434 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.001616 141.3
[M+Na]+ 246.983558 153.3
[M-H]- 222.987064 144.9
[M+NH4]+ 242.028163 162.9
[M+K]+ 262.957498 149.2
[M+H-H2O]+ 206.991600 136.1
[M+HCOO]- 268.992541 159.9
[M+CH3COO]- 283.008191 184.1
[M+Na-2H]- 244.969006 143.7
[M]+ 223.99379142 145.7
[M]- 223.99488858 145.7
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.