CID 134470

Semicarbazide, 1-phenethyl-

Structural Information

Molecular Formula

C₉H₁₃N₃O

SMILES

C1=CC=C(C=C1)CCNNC(=O)N

InChI

InChI=1S/C9H13N3O/c10-9(13)12-11-7-6-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H3,10,12,13)

InChIKey

PLNAOCKGBOKEJE-UHFFFAOYSA-N

Compound name

(2-phenylethylamino)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 179.10587 Da
Monoisotopic Mass: 0.7
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]+	180.113146	137.8
[M+Na]+	202.095088	142.6
[M-H]-	178.098594	140.7
[M+NH4]+	197.139693	156.3
[M+K]+	218.069028	140.7
[M+H-H2O]+	162.103130	130.8
[M+HCOO]-	224.104071	164.2
[M+CH3COO]-	238.119721	186.9
[M+Na-2H]-	200.080536	144.6
[M]+	179.10532142	134.4
[M]-	179.10641858	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe