CID 106600

Methyl 4-heptylbenzoate

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

CCCCCCCC1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C15H22O2/c1-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17-2/h9-12H,3-8H2,1-2H3

InChIKey

VSXNZWYZIJDUSW-UHFFFAOYSA-N

Compound name

methyl 4-heptylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 60
Patents: 234.16199 Da
Monoisotopic Mass: 5.8
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]+	235.169266	156.9
[M+Na]+	257.151208	162.8
[M-H]-	233.154714	159.9
[M+NH4]+	252.195813	175.0
[M+K]+	273.125148	160.3
[M+H-H2O]+	217.159250	150.3
[M+HCOO]-	279.160191	179.2
[M+CH3COO]-	293.175841	193.9
[M+Na-2H]-	255.136656	159.9
[M]+	234.16144142	160.9
[M]-	234.16253858	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe