CID 3269978

4-tert-butylcyclohexanone semicarbazone

Structural Information

Molecular Formula

C₁₁H₂₁N₃O

SMILES

CC(C)(C)C1CCC(=NNC(=O)N)CC1

InChI

InChI=1S/C11H21N3O/c1-11(2,3)8-4-6-9(7-5-8)13-14-10(12)15/h8H,4-7H2,1-3H3,(H3,12,14,15)

InChIKey

YJHJPZOHGBLPPQ-UHFFFAOYSA-N

Compound name

[(4-tert-butylcyclohexylidene)amino]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 211.16846 Da
Monoisotopic Mass: 1.6
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]+	212.175736	150.3
[M+Na]+	234.157678	153.6
[M-H]-	210.161184	153.9
[M+NH4]+	229.202283	168.6
[M+K]+	250.131618	152.6
[M+H-H2O]+	194.165720	144.0
[M+HCOO]-	256.166661	171.8
[M+CH3COO]-	270.182311	195.9
[M+Na-2H]-	232.143126	153.6
[M]+	211.16791142	144.3
[M]-	211.16900858	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe