CID 721780

329063-78-7

Structural Information

Molecular Formula

C₁₇H₂₁NO

SMILES

CC1=CC(=C(C=C1)C(C)C)OCC2=CC=C(C=C2)N

InChI

InChI=1S/C17H21NO/c1-12(2)16-9-4-13(3)10-17(16)19-11-14-5-7-15(18)8-6-14/h4-10,12H,11,18H2,1-3H3

InChIKey

MHVJXMZPBOXUQX-UHFFFAOYSA-N

Compound name

4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 255.16231 Da
Monoisotopic Mass: 4.2
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]+	256.16959	161.4
[M+Na]+	278.15153	168.4
[M-H]-	254.15503	167.9
[M+NH4]+	273.19613	178.2
[M+K]+	294.12547	164.5
[M+H-H2O]+	238.15957	153.8
[M+HCOO]-	300.16051	184.4
[M+CH3COO]-	314.17616	201.6
[M+Na-2H]-	276.13698	163.8
[M]+	255.16176	161.9
[M]-	255.16286	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe