CID 177782

16737-82-9

Structural Information

Molecular Formula

C₂₂H₃₈O₂

SMILES

CCCCCCCCCCCCCCCC1=CC(=C(C(=C1)O)C)O

InChI

InChI=1S/C22H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h17-18,23-24H,3-16H2,1-2H3

InChIKey

BKJGZUZQKDSBSN-UHFFFAOYSA-N

Compound name

2-methyl-5-pentadecylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 64
Patents: 334.28717 Da
Monoisotopic Mass: 9.4
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]+	335.29445	189.3
[M+Na]+	357.27639	193.0
[M-H]-	333.27989	188.6
[M+NH4]+	352.32099	202.5
[M+K]+	373.25033	187.2
[M+H-H2O]+	317.28443	182.1
[M+HCOO]-	379.28537	206.9
[M+CH3COO]-	393.30102	212.7
[M+Na-2H]-	355.26184	187.4
[M]+	334.28662	194.2
[M]-	334.28772	194.2

Literature stripe

literature stripe

Patent stripe

patents stripe