CID 167995

Ns00126765

Structural Information

Molecular Formula

C₁₀H₁₅NO

SMILES

CC1=C(C=C(C=C1)CC(C)N)O

InChI

InChI=1S/C10H15NO/c1-7-3-4-9(5-8(2)11)6-10(7)12/h3-4,6,8,12H,5,11H2,1-2H3

InChIKey

XWLXNPMITZDCHL-UHFFFAOYSA-N

Compound name

5-(2-aminopropyl)-2-methylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 43
Patents: 165.11537 Da
Monoisotopic Mass: 1.7
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]+	166.122646	136.7
[M+Na]+	188.104588	144.1
[M-H]-	164.108094	139.0
[M+NH4]+	183.149193	156.7
[M+K]+	204.078528	141.7
[M+H-H2O]+	148.112630	131.4
[M+HCOO]-	210.113571	159.1
[M+CH3COO]-	224.129221	181.1
[M+Na-2H]-	186.090036	140.4
[M]+	165.11482142	134.9
[M]-	165.11591858	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe