CID 68118

3-pentadecylcatechol

Structural Information

Molecular Formula

C₂₁H₃₆O₂

SMILES

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

InChI

InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3

InChIKey

DQTMTQZSOJMZSF-UHFFFAOYSA-N

Compound name

3-pentadecylbenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 26
References: 4330
Patents: 320.27155 Da
Monoisotopic Mass: 9.0
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]+	321.278826	185.2
[M+Na]+	343.260768	188.4
[M-H]-	319.264274	184.3
[M+NH4]+	338.305373	198.7
[M+K]+	359.234708	182.8
[M+H-H2O]+	303.268810	177.9
[M+HCOO]-	365.269751	203.1
[M+CH3COO]-	379.285401	208.5
[M+Na-2H]-	341.246216	184.6
[M]+	320.27100142	189.4
[M]-	320.27209858	189.4

Literature stripe

literature stripe

Patent stripe

patents stripe