CID 307964

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

Structural Information

Molecular Formula
C9H5ClO2S
SMILES
C1=CC=C2C(=C1)C(=C(S2)C(=O)O)Cl
InChI
InChI=1S/C9H5ClO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)
InChIKey
HJTMIYKPPPYDRJ-UHFFFAOYSA-N
Compound name
3-chloro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

561
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 139.4
[M+Na]+ 234.95910 153.4
[M+NH4]+ 230.00370 149.3
[M+K]+ 250.93304 146.3
[M-H]- 210.96260 141.6
[M+Na-2H]- 232.94455 145.4
[M]+ 211.96933 142.8
[M]- 211.97043 142.8
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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