CID 5324390

Methyl ethyl ketone semicarbazone

Structural Information

Molecular Formula

C₅H₁₁N₃O

SMILES

CC/C(=N/NC(=O)N)/C

InChI

InChI=1S/C5H11N3O/c1-3-4(2)7-8-5(6)9/h3H2,1-2H3,(H3,6,8,9)/b7-4+

InChIKey

TYLYPMBEMALHLV-QPJJXVBHSA-N

Compound name

[(E)-butan-2-ylideneamino]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 129.09021 Da
Monoisotopic Mass: -0.4
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]+	130.09749	127.9
[M+Na]+	152.07943	133.5
[M-H]-	128.08293	129.3
[M+NH4]+	147.12403	149.3
[M+K]+	168.05337	134.3
[M+H-H2O]+	112.08747	122.0
[M+HCOO]-	174.08841	154.5
[M+CH3COO]-	188.10406	181.3
[M+Na-2H]-	150.06488	132.8
[M]+	129.08966	125.7
[M]-	129.09076	125.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe