CID 136696

3,3,3-triphenylpropionic acid

Structural Information

Molecular Formula
C21H18O2
SMILES
C1=CC=C(C=C1)C(CC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H18O2/c22-20(23)16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,22,23)
InChIKey
XMSJLUKCGWQAHO-UHFFFAOYSA-N
Compound name
3,3,3-triphenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

223
Patents

302.13068 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13796 171.8
[M+Na]+ 325.11990 176.5
[M-H]- 301.12340 179.4
[M+NH4]+ 320.16450 184.8
[M+K]+ 341.09384 171.0
[M+H-H2O]+ 285.12794 163.1
[M+HCOO]- 347.12888 191.5
[M+CH3COO]- 361.14453 201.0
[M+Na-2H]- 323.10535 177.6
[M]+ 302.13013 169.6
[M]- 302.13123 169.6
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