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

literature stripe

Patent stripe

patents stripe