CID 77231553

6-chloro-1-benzothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C9H5ClO2S
SMILES
C1=CC2=C(C=C1Cl)SC=C2C(=O)O
InChI
InChI=1S/C9H5ClO2S/c10-5-1-2-6-7(9(11)12)4-13-8(6)3-5/h1-4H,(H,11,12)
InChIKey
KCKIEVAIWBLOFT-UHFFFAOYSA-N
Compound name
6-chloro-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.96988 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.977156 138.9
[M+Na]+ 234.959098 151.2
[M-H]- 210.962604 143.8
[M+NH4]+ 230.003703 161.9
[M+K]+ 250.933038 146.1
[M+H-H2O]+ 194.967140 135.7
[M+HCOO]- 256.968081 154.1
[M+CH3COO]- 270.983731 153.6
[M+Na-2H]- 232.944546 142.4
[M]+ 211.96933142 144.9
[M]- 211.97042858 144.9
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.