CID 3039683

50992-77-3

Structural Information

Molecular Formula

C₁₄H₂₃N₃O₃

SMILES

CC(C)NCC(COC1=CC=C(C=C1)CNC(=O)N)O

InChI

InChI=1S/C14H23N3O3/c1-10(2)16-8-12(18)9-20-13-5-3-11(4-6-13)7-17-14(15)19/h3-6,10,12,16,18H,7-9H2,1-2H3,(H3,15,17,19)

InChIKey

ZZPUFSVPPCJXTH-UHFFFAOYSA-N

Compound name

[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 281.17395 Da
Monoisotopic Mass: -0.3
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]+	282.18123	167.9
[M+Na]+	304.16317	170.2
[M-H]-	280.16667	168.9
[M+NH4]+	299.20777	181.5
[M+K]+	320.13711	168.7
[M+H-H2O]+	264.17121	160.0
[M+HCOO]-	326.17215	189.4
[M+CH3COO]-	340.18780	207.1
[M+Na-2H]-	302.14862	168.3
[M]+	281.17340	166.3
[M]-	281.17450	166.3

Literature stripe

literature stripe

Patent stripe

patents stripe