CID 829361

38163-38-1

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CC(C)C(=O)NC1=CC=CC=C1C(=O)OC

InChI

InChI=1S/C12H15NO3/c1-8(2)11(14)13-10-7-5-4-6-9(10)12(15)16-3/h4-8H,1-3H3,(H,13,14)

InChIKey

ZRMIWTLFLJOOPM-UHFFFAOYSA-N

Compound name

methyl 2-(2-methylpropanoylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 17
Patents: 221.1052 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]+	222.11248	149.5
[M+Na]+	244.09442	155.5
[M-H]-	220.09792	153.1
[M+NH4]+	239.13902	167.5
[M+K]+	260.06836	154.7
[M+H-H2O]+	204.10246	143.1
[M+HCOO]-	266.10340	172.2
[M+CH3COO]-	280.11905	192.0
[M+Na-2H]-	242.07987	152.0
[M]+	221.10465	151.0
[M]-	221.10575	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe