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]+ 249.07575 150.1
[M+Na]+ 271.05769 157.6
[M-H]- 247.06119 154.0
[M+NH4]+ 266.10229 169.4
[M+K]+ 287.03163 156.2
[M+H-H2O]+ 231.06573 145.0
[M+HCOO]- 293.06667 167.3
[M+CH3COO]- 307.08232 191.5
[M+Na-2H]- 269.04314 154.9
[M]+ 248.06792 152.5
[M]- 248.06902 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.