CID 22026570

1-(2,4-diamino-5-methylphenoxy)ethan-1-ol

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

CC1=CC(=C(C=C1N)N)OC(C)O

InChI

InChI=1S/C9H14N2O2/c1-5-3-9(13-6(2)12)8(11)4-7(5)10/h3-4,6,12H,10-11H2,1-2H3

InChIKey

FLLUGYZLYWNKPW-UHFFFAOYSA-N

Compound name

1-(2,4-diamino-5-methylphenoxy)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 198
Patents: 182.10553 Da
Monoisotopic Mass: 0.7
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]+	183.112806	139.7
[M+Na]+	205.094748	147.4
[M-H]-	181.098254	141.8
[M+NH4]+	200.139353	158.4
[M+K]+	221.068688	145.4
[M+H-H2O]+	165.102790	133.9
[M+HCOO]-	227.103731	162.9
[M+CH3COO]-	241.119381	186.0
[M+Na-2H]-	203.080196	142.3
[M]+	182.10498142	137.5
[M]-	182.10607858	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe