CID 361659

Nsc624877

Structural Information

Molecular Formula
C13H12O4
SMILES
COC1=C2C3=C(CCCC3=C(O2)C(=O)O)C=C1
InChI
InChI=1S/C13H12O4/c1-16-9-6-5-7-3-2-4-8-10(7)12(9)17-11(8)13(14)15/h5-6H,2-4H2,1H3,(H,14,15)
InChIKey
AZAWXPBQFQOALS-UHFFFAOYSA-N
Compound name
11-methoxy-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

232.07356 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08084 146.8
[M+Na]+ 255.06278 156.2
[M-H]- 231.06628 151.6
[M+NH4]+ 250.10738 167.2
[M+K]+ 271.03672 154.5
[M+H-H2O]+ 215.07082 141.7
[M+HCOO]- 277.07176 166.6
[M+CH3COO]- 291.08741 189.3
[M+Na-2H]- 253.04823 153.2
[M]+ 232.07301 151.3
[M]- 232.07411 151.3
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.