CID 87163317

Schembl820599

Structural Information

Molecular Formula

C₁₁H₁₈N₂O

SMILES

CCC1=C(C(=C(C(=C1N)C)O)CC)N

InChI

InChI=1S/C11H18N2O/c1-4-7-9(12)6(3)11(14)8(5-2)10(7)13/h14H,4-5,12-13H2,1-3H3

InChIKey

WRULOFSXCPKNPA-UHFFFAOYSA-N

Compound name

3,5-diamino-2,4-diethyl-6-methylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 194.1419 Da
Monoisotopic Mass: 2.2
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]+	195.149176	145.3
[M+Na]+	217.131118	154.4
[M-H]-	193.134624	147.8
[M+NH4]+	212.175723	164.4
[M+K]+	233.105058	151.0
[M+H-H2O]+	177.139160	139.9
[M+HCOO]-	239.140101	168.5
[M+CH3COO]-	253.155751	191.6
[M+Na-2H]-	215.116566	146.7
[M]+	194.14135142	143.9
[M]-	194.14244858	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe