CID 45792647

863119-55-5

Structural Information

Molecular Formula
C10H7FO2S
SMILES
CC1=C(SC2=C1C=CC(=C2)F)C(=O)O
InChI
InChI=1S/C10H7FO2S/c1-5-7-3-2-6(11)4-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
GUUAYRKGCBXNQL-UHFFFAOYSA-N
Compound name
6-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

210.01508 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.02236 138.7
[M+Na]+ 233.00430 150.7
[M-H]- 209.00780 142.3
[M+NH4]+ 228.04890 161.1
[M+K]+ 248.97824 146.6
[M+H-H2O]+ 193.01234 133.6
[M+HCOO]- 255.01328 156.9
[M+CH3COO]- 269.02893 182.8
[M+Na-2H]- 230.98975 140.9
[M]+ 210.01453 142.4
[M]- 210.01563 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

patents stripe