CID 99422

M-isobutyramidophenyl tert-butylcarbamate

Structural Information

Molecular Formula

C₁₅H₂₂N₂O₃

SMILES

CC(C)C(=O)NC1=CC(=CC=C1)OC(=O)NC(C)(C)C

InChI

InChI=1S/C15H22N2O3/c1-10(2)13(18)16-11-7-6-8-12(9-11)20-14(19)17-15(3,4)5/h6-10H,1-5H3,(H,16,18)(H,17,19)

InChIKey

GKYKHTPBXMEFKN-UHFFFAOYSA-N

Compound name

[3-(2-methylpropanoylamino)phenyl] N-tert-butylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 278.16306 Da
Monoisotopic Mass: 2.7
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]+	279.170336	167.0
[M+Na]+	301.152278	171.3
[M-H]-	277.155784	170.4
[M+NH4]+	296.196883	182.6
[M+K]+	317.126218	170.6
[M+H-H2O]+	261.160320	160.3
[M+HCOO]-	323.161261	188.2
[M+CH3COO]-	337.176911	205.2
[M+Na-2H]-	299.137726	169.1
[M]+	278.16251142	168.1
[M]-	278.16360858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe