CID 89229060

Tert-butyl n-(3-oxopentyl)carbamate

Structural Information

Molecular Formula

C₁₀H₁₉NO₃

SMILES

CCC(=O)CCNC(=O)OC(C)(C)C

InChI

InChI=1S/C10H19NO3/c1-5-8(12)6-7-11-9(13)14-10(2,3)4/h5-7H2,1-4H3,(H,11,13)

InChIKey

NTXCZTBJMRARGW-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-oxopentyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 201.13649 Da
Monoisotopic Mass: 1.1
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]+	202.14377	147.9
[M+Na]+	224.12571	153.3
[M-H]-	200.12921	148.0
[M+NH4]+	219.17031	167.0
[M+K]+	240.09965	153.6
[M+H-H2O]+	184.13375	142.9
[M+HCOO]-	246.13469	169.1
[M+CH3COO]-	260.15034	188.2
[M+Na-2H]-	222.11116	151.4
[M]+	201.13594	150.8
[M]-	201.13704	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe