CID 3854516

4-chlorobenzo[b]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H5ClO2S
SMILES
C1=CC2=C(C=C(S2)C(=O)O)C(=C1)Cl
InChI
InChI=1S/C9H5ClO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey
IPAXPERGAMNMIJ-UHFFFAOYSA-N
Compound name
4-chloro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

211.96988 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.97716 138.9
[M+Na]+ 234.95910 151.2
[M-H]- 210.96260 143.8
[M+NH4]+ 230.00370 161.9
[M+K]+ 250.93304 146.1
[M+H-H2O]+ 194.96714 135.7
[M+HCOO]- 256.96808 154.1
[M+CH3COO]- 270.98373 153.6
[M+Na-2H]- 232.94455 142.4
[M]+ 211.96933 144.9
[M]- 211.97043 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

literature stripe

Patent stripe

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