CID 12542206

1-oxo-indan-4-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
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