CID 5315696

Cardanolmonoene

Structural Information

Molecular Formula

C₂₁H₃₄O

SMILES

CCCCCC/C=C/CCCCCCCC1=CC(=CC=C1)O

InChI

InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7+

InChIKey

YLKVIMNNMLKUGJ-BQYQJAHWSA-N

Compound name

3-[(E)-pentadec-8-enyl]phenol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 1007
Patents: 302.26096 Da
Monoisotopic Mass: 8.5
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]+	303.26824	180.9
[M+Na]+	325.25018	184.1
[M-H]-	301.25368	181.2
[M+NH4]+	320.29478	195.6
[M+K]+	341.22412	178.1
[M+H-H2O]+	285.25822	173.4
[M+HCOO]-	347.25916	200.4
[M+CH3COO]-	361.27481	206.5
[M+Na-2H]-	323.23563	181.4
[M]+	302.26041	184.4
[M]-	302.26151	184.4

Literature stripe

literature stripe

Patent stripe

patents stripe