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 137.9
[M+Na]+ 227.06786 143.4
[M-H]- 203.07136 142.3
[M+NH4]+ 222.11246 156.1
[M+K]+ 243.04180 145.2
[M+H-H2O]+ 187.07590 134.0
[M+HCOO]- 249.07684 156.6
[M+CH3COO]- 263.09249 185.1
[M+Na-2H]- 225.05331 142.8
[M]+ 204.07809 133.2
[M]- 204.07919 133.2
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

patents stripe