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

81
Patents

225.98553 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.992806 143.8
[M+Na]+ 248.974748 156.2
[M-H]- 224.978254 149.9
[M+NH4]+ 244.019353 167.1
[M+K]+ 264.948688 151.7
[M+H-H2O]+ 208.982790 140.1
[M+HCOO]- 270.983731 160.1
[M+CH3COO]- 284.999381 184.7
[M+Na-2H]- 246.960196 147.1
[M]+ 225.98498142 151.8
[M]- 225.98607858 151.8
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

patents stripe