CID 85657

4-(2,5-dioxotetrahydrofuran-3-yl)-1,2,3,4-tetrahydronaphthalene-1,2-dicarboxylic anhydride

Structural Information

Molecular Formula
C16H12O6
SMILES
C1C(C2=CC=CC=C2C3C1C(=O)OC3=O)C4CC(=O)OC4=O
InChI
InChI=1S/C16H12O6/c17-12-6-10(14(18)21-12)9-5-11-13(16(20)22-15(11)19)8-4-2-1-3-7(8)9/h1-4,9-11,13H,5-6H2
InChIKey
JYCTWJFSRDBYJX-UHFFFAOYSA-N
Compound name
5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

3923
Patents

300.0634 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.070676 161.3
[M+Na]+ 323.052618 170.6
[M-H]- 299.056124 171.7
[M+NH4]+ 318.097223 179.5
[M+K]+ 339.026558 169.1
[M+H-H2O]+ 283.060660 157.4
[M+HCOO]- 345.061601 178.8
[M+CH3COO]- 359.077251 203.0
[M+Na-2H]- 321.038066 162.2
[M]+ 300.06285142 162.7
[M]- 300.06394858 162.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe