CID 1252008

70974-07-1

Structural Information

Molecular Formula

C₁₂H₁₅ClN₂O₃

SMILES

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

InChI

InChI=1S/C12H15ClN2O3/c1-12(2,10(16)18-3)15-11(17)14-9-6-4-8(13)5-7-9/h4-7H,1-3H3,(H2,14,15,17)

InChIKey

RKNIVFCCJISWNA-UHFFFAOYSA-N

Compound name

methyl 2-[(4-chlorophenyl)carbamoylamino]-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 270.07712 Da
Monoisotopic Mass: 2.1
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]+	271.084396	159.6
[M+Na]+	293.066338	166.3
[M-H]-	269.069844	163.4
[M+NH4]+	288.110943	176.5
[M+K]+	309.040278	163.5
[M+H-H2O]+	253.074380	154.2
[M+HCOO]-	315.075321	178.4
[M+CH3COO]-	329.090971	199.6
[M+Na-2H]-	291.051786	164.1
[M]+	270.07657142	162.6
[M]-	270.07766858	162.6

Literature stripe

literature stripe

Patent stripe

patents stripe