CID 3084934

50687-71-3

Structural Information

Molecular Formula

C₁₈H₁₉ClO₃

SMILES

CCCCCC1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)O)Cl

InChI

InChI=1S/C18H19ClO3/c1-2-3-4-5-13-6-9-15(10-7-13)22-18(21)16-11-8-14(20)12-17(16)19/h6-12,20H,2-5H2,1H3

InChIKey

HORTUSNFKSBVHC-UHFFFAOYSA-N

Compound name

(4-pentylphenyl) 2-chloro-4-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 318.10226 Da
Monoisotopic Mass: 6.2
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]+	319.109536	172.7
[M+Na]+	341.091478	180.6
[M-H]-	317.094984	178.0
[M+NH4]+	336.136083	187.6
[M+K]+	357.065418	174.8
[M+H-H2O]+	301.099520	165.9
[M+HCOO]-	363.100461	189.5
[M+CH3COO]-	377.116111	204.1
[M+Na-2H]-	339.076926	174.4
[M]+	318.10171142	177.7
[M]-	318.10280858	177.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe