CID 490549

Pd0084430

Structural Information

Molecular Formula

C₁₆H₁₉NO₂

SMILES

CCC(C)NC1=CC=C(C=C1)OC2=CC=C(C=C2)O

InChI

InChI=1S/C16H19NO2/c1-3-12(2)17-13-4-8-15(9-5-13)19-16-10-6-14(18)7-11-16/h4-12,17-18H,3H2,1-2H3

InChIKey

NHHYMNGNIQZZGN-UHFFFAOYSA-N

Compound name

4-[4-(butan-2-ylamino)phenoxy]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 257.14157 Da
Monoisotopic Mass: 4.4
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]+	258.14885	159.9
[M+Na]+	280.13079	165.7
[M-H]-	256.13429	165.2
[M+NH4]+	275.17539	175.7
[M+K]+	296.10473	162.1
[M+H-H2O]+	240.13883	152.2
[M+HCOO]-	302.13977	182.5
[M+CH3COO]-	316.15542	197.6
[M+Na-2H]-	278.11624	164.1
[M]+	257.14102	160.1
[M]-	257.14212	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe