CID 361679

Nsc624897

Structural Information

Molecular Formula
C13H12O5
SMILES
C1CC(=O)C2=C(C=CC3=C2C1CO3)OCC(=O)O
InChI
InChI=1S/C13H12O5/c14-8-2-1-7-5-17-9-3-4-10(13(8)12(7)9)18-6-11(15)16/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKey
MOHAHZFZIGKDJX-UHFFFAOYSA-N
Compound name
2-[(7-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-9-yl)oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06847 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.075746 150.1
[M+Na]+ 271.057688 157.6
[M-H]- 247.061194 154.0
[M+NH4]+ 266.102293 169.4
[M+K]+ 287.031628 156.2
[M+H-H2O]+ 231.065730 145.0
[M+HCOO]- 293.066671 167.3
[M+CH3COO]- 307.082321 191.5
[M+Na-2H]- 269.043136 154.9
[M]+ 248.06792142 152.5
[M]- 248.06901858 152.5
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

No patent data available for this compound.