CID 4433908

4-(heptyloxy)-4'-biphenylcarboxylic acid

Structural Information

Molecular Formula
C20H24O3
SMILES
CCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C20H24O3/c1-2-3-4-5-6-15-23-19-13-11-17(12-14-19)16-7-9-18(10-8-16)20(21)22/h7-14H,2-6,15H2,1H3,(H,21,22)
InChIKey
BDDYPNQQJHNKSC-UHFFFAOYSA-N
Compound name
4-(4-heptoxyphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

76
Patents

312.17255 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 176.4
[M+Na]+ 335.16177 181.5
[M-H]- 311.16527 181.0
[M+NH4]+ 330.20637 190.1
[M+K]+ 351.13571 177.0
[M+H-H2O]+ 295.16981 168.0
[M+HCOO]- 357.17075 197.0
[M+CH3COO]- 371.18640 205.8
[M+Na-2H]- 333.14722 178.0
[M]+ 312.17200 179.3
[M]- 312.17310 179.3
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