CID 105903

10-undecenoic acid, 4-methylphenyl ester

Structural Information

Molecular Formula

C₁₈H₂₆O₂

SMILES

CC1=CC=C(C=C1)OC(=O)CCCCCCCCC=C

InChI

InChI=1S/C18H26O2/c1-3-4-5-6-7-8-9-10-11-18(19)20-17-14-12-16(2)13-15-17/h3,12-15H,1,4-11H2,2H3

InChIKey

JBSXTRRQRUQNQG-UHFFFAOYSA-N

Compound name

(4-methylphenyl) undec-10-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 274.19327 Da
Monoisotopic Mass: 6.1
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]+	275.200546	169.3
[M+Na]+	297.182488	174.1
[M-H]-	273.185994	171.7
[M+NH4]+	292.227093	185.6
[M+K]+	313.156428	170.3
[M+H-H2O]+	257.190530	162.1
[M+HCOO]-	319.191471	190.7
[M+CH3COO]-	333.207121	202.1
[M+Na-2H]-	295.167936	170.7
[M]+	274.19272142	173.6
[M]-	274.19381858	173.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe