CID 66904833

5-oxo-6,7,8,9-tetrahydro-5h-benzo[7]annulene-2-carboxylic acid

Structural Information

Molecular Formula
C12H12O3
SMILES
C1CCC(=O)C2=C(C1)C=C(C=C2)C(=O)O
InChI
InChI=1S/C12H12O3/c13-11-4-2-1-3-8-7-9(12(14)15)5-6-10(8)11/h5-7H,1-4H2,(H,14,15)
InChIKey
CXWHJKOHPCWJNT-UHFFFAOYSA-N
Compound name
5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

204.07864 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 139.8
[M+Na]+ 227.06786 149.7
[M+NH4]+ 222.11246 147.1
[M+K]+ 243.04180 145.8
[M-H]- 203.07136 140.9
[M+Na-2H]- 225.05331 144.6
[M]+ 204.07809 141.4
[M]- 204.07919 141.4
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

patents stripe