CID 14462138

Schembl2370035

Structural Information

Molecular Formula

C₂₁H₃₄O₂

SMILES

CCCCCCCCCCCCC/C=C/C1=CC(=CC(=C1)O)O

InChI

InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h14-18,22-23H,2-13H2,1H3/b15-14+

InChIKey

XEXMMBWLUSSHKB-CCEZHUSRSA-N

Compound name

5-[(E)-pentadec-1-enyl]benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 318.2559 Da
Monoisotopic Mass: 8.6
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]+	319.26318	184.3
[M+Na]+	341.24512	194.6
[M+NH4]+	336.28972	190.4
[M+K]+	357.21906	185.5
[M-H]-	317.24862	185.0
[M+Na-2H]-	339.23057	187.2
[M]+	318.25535	185.8
[M]-	318.25645	185.8

Literature stripe

literature stripe

Patent stripe

patents stripe