CID 14603109

Methyl 4-(4-hydroxybutyl)benzoate

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

COC(=O)C1=CC=C(C=C1)CCCCO

InChI

InChI=1S/C12H16O3/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h5-8,13H,2-4,9H2,1H3

InChIKey

KVKWRSNRAXOBFC-UHFFFAOYSA-N

Compound name

methyl 4-(4-hydroxybutyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 162
Patents: 208.10994 Da
Monoisotopic Mass: 2.6
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]+	209.11722	146.9
[M+Na]+	231.09916	158.4
[M+NH4]+	226.14376	154.2
[M+K]+	247.07310	152.4
[M-H]-	207.10266	147.8
[M+Na-2H]-	229.08461	152.2
[M]+	208.10939	148.6
[M]-	208.11049	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe