CID 117847594

Schembl16433077

Structural Information

Molecular Formula

C₂₂H₃₈O₂

SMILES

CC(C)CCCCCCCCCCCCCC1=CC(=CC(=C1)O)O

InChI

InChI=1S/C22H38O2/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20-16-21(23)18-22(24)17-20/h16-19,23-24H,3-15H2,1-2H3

InChIKey

CDHDDXXMZOUNLS-UHFFFAOYSA-N

Compound name

5-(14-methylpentadecyl)benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 334.28717 Da
Monoisotopic Mass: 9.3
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]+	335.294446	190.4
[M+Na]+	357.276388	192.9
[M-H]-	333.279894	189.4
[M+NH4]+	352.320993	203.2
[M+K]+	373.250328	187.5
[M+H-H2O]+	317.284430	183.0
[M+HCOO]-	379.285371	206.9
[M+CH3COO]-	393.301021	212.3
[M+Na-2H]-	355.261836	187.9
[M]+	334.28662142	194.3
[M]-	334.28771858	194.3

Literature stripe

literature stripe

Patent stripe

patents stripe