CID 99434

1,1-diethyl-3-(m-hydroxyphenyl)urea tert-butylcarbamate

Structural Information

Molecular Formula

C₁₆H₂₅N₃O₃

SMILES

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

InChI

InChI=1S/C16H25N3O3/c1-6-19(7-2)14(20)17-12-9-8-10-13(11-12)22-15(21)18-16(3,4)5/h8-11H,6-7H2,1-5H3,(H,17,20)(H,18,21)

InChIKey

HRCYVBMAOKHGQQ-UHFFFAOYSA-N

Compound name

[3-(diethylcarbamoylamino)phenyl] N-tert-butylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 307.1896 Da
Monoisotopic Mass: 2.4
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]+	308.196876	175.6
[M+Na]+	330.178818	179.1
[M-H]-	306.182324	180.1
[M+NH4]+	325.223423	190.3
[M+K]+	346.152758	179.0
[M+H-H2O]+	290.186860	167.9
[M+HCOO]-	352.187801	198.9
[M+CH3COO]-	366.203451	215.2
[M+Na-2H]-	328.164266	178.0
[M]+	307.18905142	178.1
[M]-	307.19014858	178.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe