CID 361598

Nsc624779

Structural Information

Molecular Formula
C15H14O5
SMILES
C1CC2=C3C(=CC=C2)OC(=C3C1CCC(=O)O)C(=O)O
InChI
InChI=1S/C15H14O5/c16-11(17)7-6-9-5-4-8-2-1-3-10-12(8)13(9)14(20-10)15(18)19/h1-3,9H,4-7H2,(H,16,17)(H,18,19)
InChIKey
HRLNIDDSYFFQSR-UHFFFAOYSA-N
Compound name
5-(2-carboxyethyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.08414 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09142 158.7
[M+Na]+ 297.07336 166.5
[M-H]- 273.07686 161.8
[M+NH4]+ 292.11796 176.3
[M+K]+ 313.04730 164.2
[M+H-H2O]+ 257.08140 153.5
[M+HCOO]- 319.08234 175.6
[M+CH3COO]- 333.09799 195.4
[M+Na-2H]- 295.05881 162.6
[M]+ 274.08359 162.2
[M]- 274.08469 162.2
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.