CID 81790

3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione

Structural Information

Molecular Formula
C10H8O4
SMILES
C1COC(=O)C2=CC=CC(=C2)C(=O)O1
InChI
InChI=1S/C10H8O4/c11-9-7-2-1-3-8(6-7)10(12)14-5-4-13-9/h1-3,6H,4-5H2
InChIKey
LZFNKJKBRGFWDU-UHFFFAOYSA-N
Compound name
3,6-dioxabicyclo[6.3.1]dodeca-1(12),8,10-triene-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7058
Patents

192.04225 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.049526 194.0
[M+Na]+ 215.031468 193.9
[M-H]- 191.034974 193.1
[M+NH4]+ 210.076073 193.4
[M+K]+ 231.005408 192.7
[M+H-H2O]+ 175.039510 184.6
[M+HCOO]- 237.040451 194.1
[M+CH3COO]- 251.056101 194.7
[M+Na-2H]- 213.016916 195.7
[M]+ 192.04170142 193.6
[M]- 192.04279858 193.6
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