CID 119755

27932-00-9

Structural Information

Molecular Formula
C18H16O4
SMILES
C1CC2=C(C1)C=C(C=C2)OC(=O)C(C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C18H16O4/c19-17(20)16(13-5-2-1-3-6-13)18(21)22-15-10-9-12-7-4-8-14(12)11-15/h1-3,5-6,9-11,16H,4,7-8H2,(H,19,20)
InChIKey
ZPIUANRTQSWZBQ-UHFFFAOYSA-N
Compound name
3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

296.10486 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.112136 168.2
[M+Na]+ 319.094078 173.0
[M-H]- 295.097584 174.0
[M+NH4]+ 314.138683 184.6
[M+K]+ 335.068018 169.8
[M+H-H2O]+ 279.102120 161.2
[M+HCOO]- 341.103061 187.0
[M+CH3COO]- 355.118711 199.1
[M+Na-2H]- 317.079526 168.9
[M]+ 296.10431142 167.6
[M]- 296.10540858 167.6
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