CID 80104

Gravitol

Structural Information

Molecular Formula

C₁₆H₂₅NO₂

SMILES

CCN(CC)CCOC1=C(C=CC=C1OC)CC=C

InChI

InChI=1S/C16H25NO2/c1-5-9-14-10-8-11-15(18-4)16(14)19-13-12-17(6-2)7-3/h5,8,10-11H,1,6-7,9,12-13H2,2-4H3

InChIKey

BGBFVIKSTCLLDW-UHFFFAOYSA-N

Compound name

N,N-diethyl-2-(2-methoxy-6-prop-2-enylphenoxy)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 179
Patents: 263.18854 Da
Monoisotopic Mass: 3.7
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]+	264.195816	164.6
[M+Na]+	286.177758	170.4
[M-H]-	262.181264	169.1
[M+NH4]+	281.222363	182.1
[M+K]+	302.151698	168.6
[M+H-H2O]+	246.185800	157.2
[M+HCOO]-	308.186741	189.0
[M+CH3COO]-	322.202391	206.2
[M+Na-2H]-	284.163206	167.2
[M]+	263.18799142	170.6
[M]-	263.18908858	170.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe