CID 39345564

1932815-11-6

Structural Information

Molecular Formula

C₁₂H₂₃NO₃

SMILES

CC(C)(C)[C@@H](CC=O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C12H23NO3/c1-11(2,3)9(7-8-14)13-10(15)16-12(4,5)6/h8-9H,7H2,1-6H3,(H,13,15)/t9-/m1/s1

InChIKey

YQENZVRVJWTMQY-SECBINFHSA-N

Compound name

tert-butyl N-[(3R)-4,4-dimethyl-1-oxopentan-3-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 229.1678 Da
Monoisotopic Mass: 2.2
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]+	230.175076	155.5
[M+Na]+	252.157018	160.7
[M-H]-	228.160524	155.7
[M+NH4]+	247.201623	173.8
[M+K]+	268.130958	161.0
[M+H-H2O]+	212.165060	151.1
[M+HCOO]-	274.166001	174.6
[M+CH3COO]-	288.181651	194.0
[M+Na-2H]-	250.142466	159.1
[M]+	229.16725142	158.7
[M]-	229.16834858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.