CID 59164187

3-methyl-5-trifluoromethyl-benzo[b]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H7F3O2S
SMILES
CC1=C(SC2=C1C=C(C=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H7F3O2S/c1-5-7-4-6(11(12,13)14)2-3-8(7)17-9(5)10(15)16/h2-4H,1H3,(H,15,16)
InChIKey
SYTUIESLSXFLLB-UHFFFAOYSA-N
Compound name
3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

260.01187 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.01915 149.2
[M+Na]+ 283.00109 161.0
[M-H]- 259.00459 150.0
[M+NH4]+ 278.04569 169.5
[M+K]+ 298.97503 156.4
[M+H-H2O]+ 243.00913 142.5
[M+HCOO]- 305.01007 163.4
[M+CH3COO]- 319.02572 191.0
[M+Na-2H]- 280.98654 150.7
[M]+ 260.01132 150.3
[M]- 260.01242 150.3
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