CID 16228387

3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C10H4ClF3O2S
SMILES
C1=CC2=C(C=C1C(F)(F)F)SC(=C2Cl)C(=O)O
InChI
InChI=1S/C10H4ClF3O2S/c11-7-5-2-1-4(10(12,13)14)3-6(5)17-8(7)9(15)16/h1-3H,(H,15,16)
InChIKey
PNTKTPICUDNHIV-UHFFFAOYSA-N
Compound name
3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

279.95728 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.96456 155.5
[M+Na]+ 302.94650 165.2
[M+NH4]+ 297.99110 161.8
[M+K]+ 318.92044 160.0
[M-H]- 278.95000 152.2
[M+Na-2H]- 300.93195 158.2
[M]+ 279.95673 156.4
[M]- 279.95783 156.4
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