CID 44147876

94157-96-7

Structural Information

Molecular Formula
C12H12O5S
SMILES
COC1=C(C=C2C(=C1)C(=CS2)C(=O)OOC)OC
InChI
InChI=1S/C12H12O5S/c1-14-9-4-7-8(12(13)17-16-3)6-18-11(7)5-10(9)15-2/h4-6H,1-3H3
InChIKey
PGSWHMVFPRKVTH-UHFFFAOYSA-N
Compound name
methyl 5,6-dimethoxy-1-benzothiophene-3-carboperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.04056 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.047836 155.6
[M+Na]+ 291.029778 166.4
[M-H]- 267.033284 161.6
[M+NH4]+ 286.074383 176.1
[M+K]+ 307.003718 165.0
[M+H-H2O]+ 251.037820 150.3
[M+HCOO]- 313.038761 176.3
[M+CH3COO]- 327.054411 194.3
[M+Na-2H]- 289.015226 158.3
[M]+ 268.04001142 167.0
[M]- 268.04110858 167.0
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.