CID 13223

826-62-0

Structural Information

Molecular Formula
C9H8O3
SMILES
C1C2C=CC1C3C2C(=O)OC3=O
InChI
InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2
InChIKey
KNDQHSIWLOJIGP-UHFFFAOYSA-N
Compound name
4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

7
References

42264
Patents

164.04735 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05463 131.8
[M+Na]+ 187.03657 142.1
[M-H]- 163.04007 137.2
[M+NH4]+ 182.08117 159.3
[M+K]+ 203.01051 140.9
[M+H-H2O]+ 147.04461 129.9
[M+HCOO]- 209.04555 153.7
[M+CH3COO]- 223.06120 147.2
[M+Na-2H]- 185.02202 135.5
[M]+ 164.04680 133.9
[M]- 164.04790 133.9
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