CID 163321411

8-oxatricyclo[7.1.1.0,2,7]undeca-2,4,6-triene-1-carboxylic acid

Structural Information

Molecular Formula
C11H10O3
SMILES
C1C2CC1(C3=CC=CC=C3O2)C(=O)O
InChI
InChI=1S/C11H10O3/c12-10(13)11-5-7(6-11)14-9-4-2-1-3-8(9)11/h1-4,7H,5-6H2,(H,12,13)
InChIKey
RHZLCYJGMDSZKG-UHFFFAOYSA-N
Compound name
8-oxatricyclo[7.1.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.06299 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.07027 142.4
[M+Na]+ 213.05221 148.2
[M-H]- 189.05571 144.0
[M+NH4]+ 208.09681 159.7
[M+K]+ 229.02615 150.3
[M+H-H2O]+ 173.06025 132.8
[M+HCOO]- 235.06119 155.1
[M+CH3COO]- 249.07684 154.0
[M+Na-2H]- 211.03766 154.1
[M]+ 190.06244 154.3
[M]- 190.06354 154.3
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.