CID 4154210

Methyl 3-chloro-6-methylbenzo[b]thiophene-2-carboxylate

Structural Information

Molecular Formula
C11H9ClO2S
SMILES
CC1=CC2=C(C=C1)C(=C(S2)C(=O)OC)Cl
InChI
InChI=1S/C11H9ClO2S/c1-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14-2/h3-5H,1-2H3
InChIKey
MGACFENQJJMRFI-UHFFFAOYSA-N
Compound name
methyl 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

240.00117 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.008446 147.8
[M+Na]+ 262.990388 160.5
[M-H]- 238.993894 154.1
[M+NH4]+ 258.034993 170.8
[M+K]+ 278.964328 155.9
[M+H-H2O]+ 222.998430 144.2
[M+HCOO]- 284.999371 163.7
[M+CH3COO]- 299.015021 188.8
[M+Na-2H]- 260.975836 150.0
[M]+ 240.00062142 156.5
[M]- 240.00171858 156.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe