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

25
Patents

266.06128 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.068556 157.2
[M+Na]+ 289.050498 167.9
[M-H]- 265.054004 163.0
[M+NH4]+ 284.095103 178.0
[M+K]+ 305.024438 165.6
[M+H-H2O]+ 249.058540 151.9
[M+HCOO]- 311.059481 177.4
[M+CH3COO]- 325.075131 195.1
[M+Na-2H]- 287.035946 159.1
[M]+ 266.06073142 167.5
[M]- 266.06182858 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