CID 271705

Dtxsid001261209

Structural Information

Molecular Formula

C₁₂H₁₇N₃O

SMILES

CCCCC(=NNC(=O)N)C1=CC=CC=C1

InChI

InChI=1S/C12H17N3O/c1-2-3-9-11(14-15-12(13)16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H3,13,15,16)

InChIKey

AFKOWEYCFSBENW-UHFFFAOYSA-N

Compound name

(1-phenylpentylideneamino)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 219.13716 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]+	220.14444	151.6
[M+Na]+	242.12638	155.7
[M-H]-	218.12988	155.5
[M+NH4]+	237.17098	169.2
[M+K]+	258.10032	153.9
[M+H-H2O]+	202.13442	143.9
[M+HCOO]-	264.13536	177.7
[M+CH3COO]-	278.15101	197.8
[M+Na-2H]-	240.11183	156.0
[M]+	219.13661	149.8
[M]-	219.13771	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe