CID 607073

Methyl 3-chlorobenzo[b]thiophene-2-carboxylate

Structural Information

Molecular Formula
C10H7ClO2S
SMILES
COC(=O)C1=C(C2=CC=CC=C2S1)Cl
InChI
InChI=1S/C10H7ClO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,1H3
InChIKey
VAPMGETZRJYSLW-UHFFFAOYSA-N
Compound name
methyl 3-chloro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

87
Patents

225.98553 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.99281 143.8
[M+Na]+ 248.97475 158.2
[M+NH4]+ 244.01935 154.0
[M+K]+ 264.94869 150.5
[M-H]- 224.97825 146.5
[M+Na-2H]- 246.96020 150.2
[M]+ 225.98498 147.5
[M]- 225.98608 147.5
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