CID 166842

13549-60-5

Structural Information

Molecular Formula

C₁₃H₂₁NO

SMILES

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

InChI

InChI=1S/C13H21NO/c1-9(2)14-11(4)13(15)12-7-5-10(3)6-8-12/h5-9,11,13-15H,1-4H3

InChIKey

MDCBURXXBZEVGT-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)-2-(propan-2-ylamino)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 18
References: 1
Patents: 207.16231 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]+	208.16959	151.0
[M+Na]+	230.15153	155.6
[M-H]-	206.15503	153.0
[M+NH4]+	225.19613	169.0
[M+K]+	246.12547	153.8
[M+H-H2O]+	190.15957	144.9
[M+HCOO]-	252.16051	171.0
[M+CH3COO]-	266.17616	191.5
[M+Na-2H]-	228.13698	152.3
[M]+	207.16176	149.6
[M]-	207.16286	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe