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: 72
Patents: 312.17255 Da
Monoisotopic Mass: 6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	313.179826	176.4
[M+Na]+	335.161768	181.5
[M-H]-	311.165274	181.0
[M+NH4]+	330.206373	190.1
[M+K]+	351.135708	177.0
[M+H-H2O]+	295.169810	168.0
[M+HCOO]-	357.170751	197.0
[M+CH3COO]-	371.186401	205.8
[M+Na-2H]-	333.147216	178.0
[M]+	312.17200142	179.3
[M]-	312.17309858	179.3

Literature stripe

literature stripe

Patent stripe

patents stripe