CID 46898982

Schembl2578776

Structural Information

Molecular Formula

C₁₃H₂₅NO₂

SMILES

CCCCNC(=O)OC1CCCC(C1C)C

InChI

InChI=1S/C13H25NO2/c1-4-5-9-14-13(15)16-12-8-6-7-10(2)11(12)3/h10-12H,4-9H2,1-3H3,(H,14,15)

InChIKey

NRBLABNDLCTIGX-UHFFFAOYSA-N

Compound name

(2,3-dimethylcyclohexyl) N-butylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 227.18852 Da
Monoisotopic Mass: 3.9
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]+	228.195796	156.6
[M+Na]+	250.177738	160.3
[M-H]-	226.181244	159.1
[M+NH4]+	245.222343	174.8
[M+K]+	266.151678	159.0
[M+H-H2O]+	210.185780	150.3
[M+HCOO]-	272.186721	176.1
[M+CH3COO]-	286.202371	194.4
[M+Na-2H]-	248.163186	157.3
[M]+	227.18797142	155.1
[M]-	227.18906858	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe