CID 17979623

550998-66-8

Structural Information

Molecular Formula
C10H5F3O2S
SMILES
C1=CC2=C(C(=C1)C(F)(F)F)SC(=C2)C(=O)O
InChI
InChI=1S/C10H5F3O2S/c11-10(12,13)6-3-1-2-5-4-7(9(14)15)16-8(5)6/h1-4H,(H,14,15)
InChIKey
ZAKLURALPFCOEH-UHFFFAOYSA-N
Compound name
7-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

245.99623 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.00351 145.0
[M+Na]+ 268.98545 156.6
[M-H]- 244.98895 145.7
[M+NH4]+ 264.03005 165.6
[M+K]+ 284.95939 152.1
[M+H-H2O]+ 228.99349 138.3
[M+HCOO]- 290.99443 159.7
[M+CH3COO]- 305.01008 186.9
[M+Na-2H]- 266.97090 147.7
[M]+ 245.99568 145.5
[M]- 245.99678 145.5
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