CID 3055290

72216-50-3

Structural Information

Molecular Formula
C18H18O2
SMILES
C1C(C2=CC=CC=C2C1C3=CC=CC=C3)CCC(=O)O
InChI
InChI=1S/C18H18O2/c19-18(20)11-10-14-12-17(13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,14,17H,10-12H2,(H,19,20)
InChIKey
XTLDALXUGWJVGF-UHFFFAOYSA-N
Compound name
3-(3-phenyl-2,3-dihydro-1H-inden-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

266.13068 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13796 162.5
[M+Na]+ 289.11990 168.9
[M-H]- 265.12340 168.5
[M+NH4]+ 284.16450 180.9
[M+K]+ 305.09384 163.8
[M+H-H2O]+ 249.12794 155.6
[M+HCOO]- 311.12888 182.8
[M+CH3COO]- 325.14453 195.7
[M+Na-2H]- 287.10535 164.7
[M]+ 266.13013 161.5
[M]- 266.13123 161.5
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

No patent data available for this compound.