CID 539219

62443-11-2

Structural Information

Molecular Formula

C₁₉H₃₀O₃

SMILES

CCCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21-2/h12-15H,3-11,16H2,1-2H3

InChIKey

SZKFYRVEZVLGGX-UHFFFAOYSA-N

Compound name

methyl 4-undecoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 306.21948 Da
Monoisotopic Mass: 6.9
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]+	307.226756	178.6
[M+Na]+	329.208698	182.6
[M-H]-	305.212204	180.7
[M+NH4]+	324.253303	193.6
[M+K]+	345.182638	179.7
[M+H-H2O]+	289.216740	170.9
[M+HCOO]-	351.217681	199.7
[M+CH3COO]-	365.233331	207.8
[M+Na-2H]-	327.194146	179.4
[M]+	306.21893142	185.5
[M]-	306.22002858	185.5

Literature stripe

literature stripe

Patent stripe

patents stripe