CID 853198

53101-94-3

Structural Information

Molecular Formula

C₁₃H₁₃N₃O

SMILES

C1=CC=C(C=C1)NC(=O)NCC2=CC=CC=N2

InChI

InChI=1S/C13H13N3O/c17-13(16-11-6-2-1-3-7-11)15-10-12-8-4-5-9-14-12/h1-9H,10H2,(H2,15,16,17)

InChIKey

VPUGNBWVJHYAQX-UHFFFAOYSA-N

Compound name

1-phenyl-3-(pyridin-2-ylmethyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 4
Patents: 227.10587 Da
Monoisotopic Mass: 1.4
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]+	228.11315	149.6
[M+Na]+	250.09509	155.0
[M-H]-	226.09859	154.6
[M+NH4]+	245.13969	165.1
[M+K]+	266.06903	151.4
[M+H-H2O]+	210.10313	140.7
[M+HCOO]-	272.10407	174.5
[M+CH3COO]-	286.11972	192.2
[M+Na-2H]-	248.08054	158.0
[M]+	227.10532	147.3
[M]-	227.10642	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe