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

18
Patents

240.00117 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.00845 147.8
[M+Na]+ 262.99039 160.5
[M-H]- 238.99389 154.1
[M+NH4]+ 258.03499 170.8
[M+K]+ 278.96433 155.9
[M+H-H2O]+ 222.99843 144.2
[M+HCOO]- 284.99937 163.7
[M+CH3COO]- 299.01502 188.8
[M+Na-2H]- 260.97584 150.0
[M]+ 240.00062 156.5
[M]- 240.00172 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