CID 20158618

594872-65-8

Structural Information

Molecular Formula

C₁₂H₂₁NO₃

SMILES

CC(C)(C)OC(=O)NC1(CCCCC1)C=O

InChI

InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-12(9-14)7-5-4-6-8-12/h9H,4-8H2,1-3H3,(H,13,15)

InChIKey

ZIKUKJDGNXNBEU-UHFFFAOYSA-N

Compound name

tert-butyl N-(1-formylcyclohexyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 227.15215 Da
Monoisotopic Mass: 2.1
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]+	228.15943	153.2
[M+Na]+	250.14137	157.2
[M-H]-	226.14487	155.9
[M+NH4]+	245.18597	172.9
[M+K]+	266.11531	156.8
[M+H-H2O]+	210.14941	148.3
[M+HCOO]-	272.15035	172.0
[M+CH3COO]-	286.16600	189.4
[M+Na-2H]-	248.12682	158.2
[M]+	227.15160	151.2
[M]-	227.15270	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe