CID 43837

5-pentoxy-3-biphenylacetic acid

Structural Information

Molecular Formula
C19H22O3
SMILES
CCCCCOC1=CC(=CC(=C1)C2=CC=CC=C2)CC(=O)O
InChI
InChI=1S/C19H22O3/c1-2-3-7-10-22-18-12-15(13-19(20)21)11-17(14-18)16-8-5-4-6-9-16/h4-6,8-9,11-12,14H,2-3,7,10,13H2,1H3,(H,20,21)
InChIKey
JNVPAMIKBRLTNU-UHFFFAOYSA-N
Compound name
2-(3-pentoxy-5-phenylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.1569 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.164176 171.7
[M+Na]+ 321.146118 177.4
[M-H]- 297.149624 176.6
[M+NH4]+ 316.190723 186.0
[M+K]+ 337.120058 173.1
[M+H-H2O]+ 281.154160 163.6
[M+HCOO]- 343.155101 192.7
[M+CH3COO]- 357.170751 202.8
[M+Na-2H]- 319.131566 173.9
[M]+ 298.15635142 174.4
[M]- 298.15744858 174.4
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