CID 12341286

1-indanone-6-carboxylic acid

Structural Information

Molecular Formula
C10H8O3
SMILES
C1CC(=O)C2=C1C=CC(=C2)C(=O)O
InChI
InChI=1S/C10H8O3/c11-9-4-3-6-1-2-7(10(12)13)5-8(6)9/h1-2,5H,3-4H2,(H,12,13)
InChIKey
BIABIACQHKYEEB-UHFFFAOYSA-N
Compound name
3-oxo-1,2-dihydroindene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

176.04735 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.05463 133.6
[M+Na]+ 199.03657 142.5
[M-H]- 175.04007 137.3
[M+NH4]+ 194.08117 156.1
[M+K]+ 215.01051 139.9
[M+H-H2O]+ 159.04461 129.0
[M+HCOO]- 221.04555 155.6
[M+CH3COO]- 235.06120 177.0
[M+Na-2H]- 197.02202 138.1
[M]+ 176.04680 133.2
[M]- 176.04790 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

literature stripe

Patent stripe

patents stripe