CID 3802588

34576-90-4

Structural Information

Molecular Formula
C9H3Cl3O2S
SMILES
C1=C(C=C(C2=C1SC(=C2Cl)C(=O)O)Cl)Cl
InChI
InChI=1S/C9H3Cl3O2S/c10-3-1-4(11)6-5(2-3)15-8(7(6)12)9(13)14/h1-2H,(H,13,14)
InChIKey
WUTBSOJTMUNLCC-UHFFFAOYSA-N
Compound name
3,4,6-trichloro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.89194 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.89922 150.4
[M+Na]+ 302.88116 164.0
[M-H]- 278.88466 154.1
[M+NH4]+ 297.92576 171.3
[M+K]+ 318.85510 157.3
[M+H-H2O]+ 262.88920 149.2
[M+HCOO]- 324.89014 155.0
[M+CH3COO]- 338.90579 163.6
[M+Na-2H]- 300.86661 151.0
[M]+ 279.89139 157.8
[M]- 279.89249 157.8
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

No patent data available for this compound.