CID 10040599

Chembl2262934

Structural Information

Molecular Formula
C21H18O2
SMILES
CC1=C(C=C(C=C1C2=CC=CC=C2)C3=CC=CC=C3)CC(=O)O
InChI
InChI=1S/C21H18O2/c1-15-18(14-21(22)23)12-19(16-8-4-2-5-9-16)13-20(15)17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H,22,23)
InChIKey
YIPHRJJRJSKOFJ-UHFFFAOYSA-N
Compound name
2-(2-methyl-3,5-diphenylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

302.13068 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13796 171.6
[M+Na]+ 325.11990 178.7
[M-H]- 301.12340 180.2
[M+NH4]+ 320.16450 185.5
[M+K]+ 341.09384 172.9
[M+H-H2O]+ 285.12794 162.8
[M+HCOO]- 347.12888 193.0
[M+CH3COO]- 361.14453 204.1
[M+Na-2H]- 323.10535 174.5
[M]+ 302.13013 171.2
[M]- 302.13123 171.2
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

No patent data available for this compound.