CID 45104330

Ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C13H14O4S
SMILES
CCOC(=O)C1=CC2=CC(=C(C=C2S1)OC)OC
InChI
InChI=1S/C13H14O4S/c1-4-17-13(14)12-6-8-5-9(15-2)10(16-3)7-11(8)18-12/h5-7H,4H2,1-3H3
InChIKey
XIYUVNDNLSBEKN-UHFFFAOYSA-N
Compound name
ethyl 5,6-dimethoxy-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

266.06128 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06856 157.2
[M+Na]+ 289.05050 167.9
[M-H]- 265.05400 163.0
[M+NH4]+ 284.09510 178.0
[M+K]+ 305.02444 165.6
[M+H-H2O]+ 249.05854 151.9
[M+HCOO]- 311.05948 177.4
[M+CH3COO]- 325.07513 195.1
[M+Na-2H]- 287.03595 159.1
[M]+ 266.06073 167.5
[M]- 266.06183 167.5
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