CID 3054945

3-phenyl-1-indanacetic acid

Structural Information

Molecular Formula
C17H16O2
SMILES
C1C(C2=CC=CC=C2C1C3=CC=CC=C3)CC(=O)O
InChI
InChI=1S/C17H16O2/c18-17(19)11-13-10-16(12-6-2-1-3-7-12)15-9-5-4-8-14(13)15/h1-9,13,16H,10-11H2,(H,18,19)
InChIKey
SPMZTVMUKNTXEW-UHFFFAOYSA-N
Compound name
2-(3-phenyl-2,3-dihydro-1H-inden-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

252.11504 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12232 157.8
[M+Na]+ 275.10426 164.7
[M-H]- 251.10776 164.0
[M+NH4]+ 270.14886 176.8
[M+K]+ 291.07820 159.8
[M+H-H2O]+ 235.11230 151.2
[M+HCOO]- 297.11324 178.4
[M+CH3COO]- 311.12889 169.8
[M+Na-2H]- 273.08971 160.6
[M]+ 252.11449 156.4
[M]- 252.11559 156.4
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