CID 99414

Monomethyl karbutilate

Structural Information

Molecular Formula

C₁₃H₁₉N₃O₃

SMILES

CC(C)(C)NC(=O)OC1=CC=CC(=C1)NC(=O)NC

InChI

InChI=1S/C13H19N3O3/c1-13(2,3)16-12(18)19-10-7-5-6-9(8-10)15-11(17)14-4/h5-8H,1-4H3,(H,16,18)(H2,14,15,17)

InChIKey

SSFHUMHURJORHS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 265.14264 Da
Monoisotopic Mass: 1.5
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]+	266.149916	161.9
[M+Na]+	288.131858	166.5
[M-H]-	264.135364	165.6
[M+NH4]+	283.176463	177.8
[M+K]+	304.105798	165.7
[M+H-H2O]+	248.139900	154.9
[M+HCOO]-	310.140841	185.8
[M+CH3COO]-	324.156491	202.9
[M+Na-2H]-	286.117306	166.6
[M]+	265.14209142	162.1
[M]-	265.14318858	162.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe