CID 21517048

26759-49-9

Structural Information

Molecular Formula
C13H14O5S
SMILES
COC1=C(C=C2C(=C1)C(=C(S2)C(=O)OC)OC)OC
InChI
InChI=1S/C13H14O5S/c1-15-8-5-7-10(6-9(8)16-2)19-12(11(7)17-3)13(14)18-4/h5-6H,1-4H3
InChIKey
ODZIMFDGNPPJMZ-UHFFFAOYSA-N
Compound name
methyl 3,5,6-trimethoxy-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

282.05618 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.063456 159.5
[M+Na]+ 305.045398 170.7
[M-H]- 281.048904 165.6
[M+NH4]+ 300.090003 179.8
[M+K]+ 321.019338 169.1
[M+H-H2O]+ 265.053440 154.3
[M+HCOO]- 327.054381 179.8
[M+CH3COO]- 341.070031 198.5
[M+Na-2H]- 303.030846 161.1
[M]+ 282.05563142 171.7
[M]- 282.05672858 171.7
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

patents stripe