CID 307964

3-chloro-1-benzothiophene-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

586
Patents

211.96988 Da
Monoisotopic Mass

3.4
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

literature stripe

Patent stripe

patents stripe