CID 18966304

1335042-18-6

Structural Information

Molecular Formula

C₁₂H₂₃NO₃

SMILES

CC(C)CC(CC=O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C12H23NO3/c1-9(2)8-10(6-7-14)13-11(15)16-12(3,4)5/h7,9-10H,6,8H2,1-5H3,(H,13,15)

InChIKey

PXSPQTFERASGAD-UHFFFAOYSA-N

Compound name

tert-butyl N-(5-methyl-1-oxohexan-3-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 229.1678 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]+	230.17508	156.4
[M+Na]+	252.15702	162.9
[M+NH4]+	247.20162	161.4
[M+K]+	268.13096	160.0
[M-H]-	228.16052	153.7
[M+Na-2H]-	250.14247	156.9
[M]+	229.16725	156.1
[M]-	229.16835	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe