CID 99498

1-p-tolylsemicarbazide

Structural Information

Molecular Formula

C₈H₁₁N₃O

SMILES

CC1=CC=C(C=C1)NNC(=O)N

InChI

InChI=1S/C8H11N3O/c1-6-2-4-7(5-3-6)10-11-8(9)12/h2-5,10H,1H3,(H3,9,11,12)

InChIKey

ZYKTTXOTZLXBES-UHFFFAOYSA-N

Compound name

(4-methylanilino)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 165.09021 Da
Monoisotopic Mass: 0.5
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]+	166.09749	134.8
[M+Na]+	188.07943	144.4
[M+NH4]+	183.12403	142.5
[M+K]+	204.05337	139.4
[M-H]-	164.08293	137.8
[M+Na-2H]-	186.06488	141.2
[M]+	165.08966	136.6
[M]-	165.09076	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe