CID 522891

88038-94-2

Structural Information

Molecular Formula

C₁₆H₁₆O₂

SMILES

CCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C16H16O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h4-11H,2-3H2,1H3,(H,17,18)

InChIKey

HCPBURTZSXRGBN-UHFFFAOYSA-N

Compound name

4-(4-propylphenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 268
Patents: 240.11504 Da
Monoisotopic Mass: 5.0
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]+	241.122316	154.5
[M+Na]+	263.104258	161.6
[M-H]-	239.107764	159.9
[M+NH4]+	258.148863	171.3
[M+K]+	279.078198	157.4
[M+H-H2O]+	223.112300	147.4
[M+HCOO]-	285.113241	176.3
[M+CH3COO]-	299.128891	191.8
[M+Na-2H]-	261.089706	158.4
[M]+	240.11449142	154.7
[M]-	240.11558858	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe