CID 591633

38409-63-1

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

CCCCCCC1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C14H20O2/c1-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16-2/h8-11H,3-7H2,1-2H3

InChIKey

RTTGTHPEVMEHEK-UHFFFAOYSA-N

Compound name

methyl 4-hexylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 74
Patents: 220.14633 Da
Monoisotopic Mass: 5.3
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]+	221.153606	152.2
[M+Na]+	243.135548	158.5
[M-H]-	219.139054	155.4
[M+NH4]+	238.180153	170.9
[M+K]+	259.109488	156.3
[M+H-H2O]+	203.143590	145.8
[M+HCOO]-	265.144531	174.8
[M+CH3COO]-	279.160181	190.9
[M+Na-2H]-	241.120996	155.8
[M]+	220.14578142	155.8
[M]-	220.14687858	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe