CID 23568964

Schembl4801243

Structural Information

Molecular Formula
C10H7FO3S
SMILES
COC1=C2C=C(SC2=C(C=C1)F)C(=O)O
InChI
InChI=1S/C10H7FO3S/c1-14-7-3-2-6(11)9-5(7)4-8(15-9)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
OXDDGBITJLYWOQ-UHFFFAOYSA-N
Compound name
7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

226.01 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.01728 142.2
[M+Na]+ 248.99922 153.9
[M-H]- 225.00272 145.7
[M+NH4]+ 244.04382 163.8
[M+K]+ 264.97316 150.4
[M+H-H2O]+ 209.00726 136.9
[M+HCOO]- 271.00820 160.6
[M+CH3COO]- 285.02385 184.9
[M+Na-2H]- 246.98467 144.5
[M]+ 226.00945 147.2
[M]- 226.01055 147.2
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