CID 5085762

85124-48-7

Structural Information

Molecular Formula
C12H12O3
SMILES
C1CC(=O)C2=CC=CC=C2CC1C(=O)O
InChI
InChI=1S/C12H12O3/c13-11-6-5-9(12(14)15)7-8-3-1-2-4-10(8)11/h1-4,9H,5-7H2,(H,14,15)
InChIKey
XUNZMNVTEDNDCE-UHFFFAOYSA-N
Compound name
9-oxo-5,6,7,8-tetrahydrobenzo[7]annulene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

204.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 137.9
[M+Na]+ 227.067858 143.4
[M-H]- 203.071364 142.3
[M+NH4]+ 222.112463 156.1
[M+K]+ 243.041798 145.2
[M+H-H2O]+ 187.075900 134.0
[M+HCOO]- 249.076841 156.6
[M+CH3COO]- 263.092491 185.1
[M+Na-2H]- 225.053306 142.8
[M]+ 204.07809142 133.2
[M]- 204.07918858 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