CID 819258

3,4-dichloro-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H4Cl2O2S
SMILES
C1=CC2=C(C(=C1)Cl)C(=C(S2)C(=O)O)Cl
InChI
InChI=1S/C9H4Cl2O2S/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H,(H,12,13)
InChIKey
OIWHDKKVGXWDEW-UHFFFAOYSA-N
Compound name
3,4-dichloro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

10
Patents

245.93091 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.93819 144.5
[M+Na]+ 268.92013 157.8
[M-H]- 244.92363 149.1
[M+NH4]+ 263.96473 166.8
[M+K]+ 284.89407 151.5
[M+H-H2O]+ 228.92817 142.4
[M+HCOO]- 290.92911 154.5
[M+CH3COO]- 304.94476 158.7
[M+Na-2H]- 266.90558 146.7
[M]+ 245.93036 151.7
[M]- 245.93146 151.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe