CID 57376478

26759-48-8

Structural Information

Molecular Formula
C12H14O5S
SMILES
COC1=C(C=C2C(=C1)C(CS2)(C(=O)OC)O)OC
InChI
InChI=1S/C12H14O5S/c1-15-8-4-7-10(5-9(8)16-2)18-6-12(7,14)11(13)17-3/h4-5,14H,6H2,1-3H3
InChIKey
BJJCMORSPADXBG-UHFFFAOYSA-N
Compound name
methyl 3-hydroxy-5,6-dimethoxy-2H-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

270.05618 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06346 156.6
[M+Na]+ 293.04540 165.8
[M-H]- 269.04890 160.4
[M+NH4]+ 288.09000 178.1
[M+K]+ 309.01934 164.1
[M+H-H2O]+ 253.05344 152.6
[M+HCOO]- 315.05438 172.9
[M+CH3COO]- 329.07003 192.0
[M+Na-2H]- 291.03085 158.9
[M]+ 270.05563 163.9
[M]- 270.05673 163.9
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