CID 84739930

5-fluoro-2-methyl-1-benzothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C10H7FO2S
SMILES
CC1=C(C2=C(S1)C=CC(=C2)F)C(=O)O
InChI
InChI=1S/C10H7FO2S/c1-5-9(10(12)13)7-4-6(11)2-3-8(7)14-5/h2-4H,1H3,(H,12,13)
InChIKey
RKIAKSQHBQOUOT-UHFFFAOYSA-N
Compound name
5-fluoro-2-methyl-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.01508 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.022356 138.7
[M+Na]+ 233.004298 150.7
[M-H]- 209.007804 142.3
[M+NH4]+ 228.048903 161.1
[M+K]+ 248.978238 146.6
[M+H-H2O]+ 193.012340 133.6
[M+HCOO]- 255.013281 156.9
[M+CH3COO]- 269.028931 182.8
[M+Na-2H]- 230.989746 140.9
[M]+ 210.01453142 142.4
[M]- 210.01562858 142.4
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.