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

36
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 149.7
[M+Na]+ 302.94650 162.7
[M-H]- 278.95000 150.7
[M+NH4]+ 297.99110 170.1
[M+K]+ 318.92044 156.6
[M+H-H2O]+ 262.95454 144.1
[M+HCOO]- 324.95548 159.8
[M+CH3COO]- 338.97113 191.8
[M+Na-2H]- 300.93195 151.5
[M]+ 279.95673 152.6
[M]- 279.95783 152.6
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