CID 175380

73003-90-4

Structural Information

Molecular Formula
C13H12O6
SMILES
CC1=CC(CC2C1C(=O)OC2=O)C3CC(=O)OC3=O
InChI
InChI=1S/C13H12O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2,6-8,10H,3-4H2,1H3
InChIKey
DGQOZCNCJKEVOA-UHFFFAOYSA-N
Compound name
5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4604
Patents

264.0634 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.070676 152.3
[M+Na]+ 287.052618 161.6
[M-H]- 263.056124 161.8
[M+NH4]+ 282.097223 171.2
[M+K]+ 303.026558 161.2
[M+H-H2O]+ 247.060660 149.1
[M+HCOO]- 309.061601 171.0
[M+CH3COO]- 323.077251 196.0
[M+Na-2H]- 285.038066 152.6
[M]+ 264.06285142 153.9
[M]- 264.06394858 153.9
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