CID 130788410

2,3-dichloro-1-benzothiophene-7-carboxylic acid

Structural Information

Molecular Formula
C9H4Cl2O2S
SMILES
C1=CC2=C(C(=C1)C(=O)O)SC(=C2Cl)Cl
InChI
InChI=1S/C9H4Cl2O2S/c10-6-4-2-1-3-5(9(12)13)7(4)14-8(6)11/h1-3H,(H,12,13)
InChIKey
SIGUHQRFXAAUIV-UHFFFAOYSA-N
Compound name
2,3-dichloro-1-benzothiophene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.