CID 21116360

Methyl 3-methoxybenzo[b]thiophene-3-carboxylate

Structural Information

Molecular Formula
C11H12O3S
SMILES
COC(=O)C1(CSC2=CC=CC=C21)OC
InChI
InChI=1S/C11H12O3S/c1-13-10(12)11(14-2)7-15-9-6-4-3-5-8(9)11/h3-6H,7H2,1-2H3
InChIKey
KBODTFKQUZCVLZ-UHFFFAOYSA-N
Compound name
methyl 3-methoxy-2H-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.05072 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.057996 147.7
[M+Na]+ 247.039938 156.7
[M-H]- 223.043444 152.7
[M+NH4]+ 242.084543 171.6
[M+K]+ 263.013878 154.9
[M+H-H2O]+ 207.047980 143.3
[M+HCOO]- 269.048921 165.6
[M+CH3COO]- 283.064571 184.9
[M+Na-2H]- 245.025386 151.4
[M]+ 224.05017142 152.7
[M]- 224.05126858 152.7
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

No patent data available for this compound.