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]+ 269.04784 155.6
[M+Na]+ 291.02978 166.4
[M-H]- 267.03328 161.6
[M+NH4]+ 286.07438 176.1
[M+K]+ 307.00372 165.0
[M+H-H2O]+ 251.03782 150.3
[M+HCOO]- 313.03876 176.3
[M+CH3COO]- 327.05441 194.3
[M+Na-2H]- 289.01523 158.3
[M]+ 268.04001 167.0
[M]- 268.04111 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.