CID 359016

Nsc619291

Structural Information

Molecular Formula
C11H12O6
SMILES
COC1=C(C(=O)C2=C(C1=O)OCCCO2)OC
InChI
InChI=1S/C11H12O6/c1-14-8-6(12)10-11(7(13)9(8)15-2)17-5-3-4-16-10/h3-5H2,1-2H3
InChIKey
WZFJHTSJSLKPSE-UHFFFAOYSA-N
Compound name
7,8-dimethoxy-3,4-dihydro-2H-1,5-benzodioxepine-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.06339 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07067 141.3
[M+Na]+ 263.05261 148.3
[M-H]- 239.05611 148.6
[M+NH4]+ 258.09721 156.7
[M+K]+ 279.02655 154.5
[M+H-H2O]+ 223.06065 136.7
[M+HCOO]- 285.06159 160.0
[M+CH3COO]- 299.07724 193.1
[M+Na-2H]- 261.03806 148.1
[M]+ 240.06284 143.3
[M]- 240.06394 143.3
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.