CID 3348066

Cyclooctanone semicarbazone

Structural Information

Molecular Formula

C₉H₁₇N₃O

SMILES

C1CCCC(=NNC(=O)N)CCC1

InChI

InChI=1S/C9H17N3O/c10-9(13)12-11-8-6-4-2-1-3-5-7-8/h1-7H2,(H3,10,12,13)

InChIKey

VVZRTXGIBUIDGP-UHFFFAOYSA-N

Compound name

(cyclooctylideneamino)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 183.13716 Da
Monoisotopic Mass: 1.2
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]+	184.144436	145.8
[M+Na]+	206.126378	149.0
[M-H]-	182.129884	147.7
[M+NH4]+	201.170983	154.5
[M+K]+	222.100318	149.8
[M+H-H2O]+	166.134420	141.9
[M+HCOO]-	228.135361	156.4
[M+CH3COO]-	242.151011	224.6
[M+Na-2H]-	204.111826	146.3
[M]+	183.13661142	142.6
[M]-	183.13770858	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe