CID 112340

Einecs 274-178-5

Structural Information

Molecular Formula
C22H14O13
SMILES
C1=CC2=C(C=C1C(=O)OCOCOCOCOC(=O)C3=CC4=C(C=C3)C(=O)OC4=O)C(=O)OC2=O
InChI
InChI=1S/C22H14O13/c23-17(11-1-3-13-15(5-11)21(27)34-19(13)25)32-9-30-7-29-8-31-10-33-18(24)12-2-4-14-16(6-12)22(28)35-20(14)26/h1-6H,7-10H2
InChIKey
KVUKZSJWHADELQ-UHFFFAOYSA-N
Compound name
(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethoxymethoxymethoxymethyl 1,3-dioxo-2-benzofuran-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

486.04343 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.05071 195.7
[M+Na]+ 509.03265 202.1
[M-H]- 485.03615 206.0
[M+NH4]+ 504.07725 204.8
[M+K]+ 525.00659 205.5
[M+H-H2O]+ 469.04069 190.1
[M+HCOO]- 531.04163 214.3
[M+CH3COO]- 545.05728 235.3
[M+Na-2H]- 507.01810 196.9
[M]+ 486.04288 210.2
[M]- 486.04398 210.2
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