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]+ 225.00162 141.3
[M+Na]+ 246.98356 153.3
[M-H]- 222.98706 144.9
[M+NH4]+ 242.02816 162.9
[M+K]+ 262.95750 149.2
[M+H-H2O]+ 206.99160 136.1
[M+HCOO]- 268.99254 159.9
[M+CH3COO]- 283.00819 184.1
[M+Na-2H]- 244.96901 143.7
[M]+ 223.99379 145.7
[M]- 223.99489 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.