CID 117564

Methyl 2-[(1-oxopropyl)amino]benzoate

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

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

InChI

InChI=1S/C11H13NO3/c1-3-10(13)12-9-7-5-4-6-8(9)11(14)15-2/h4-7H,3H2,1-2H3,(H,12,13)

InChIKey

VGXVLVNJSSONHX-UHFFFAOYSA-N

Compound name

methyl 2-(propanoylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 51
Patents: 207.08954 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]+	208.096816	144.7
[M+Na]+	230.078758	151.4
[M-H]-	206.082264	148.5
[M+NH4]+	225.123363	163.4
[M+K]+	246.052698	150.4
[M+H-H2O]+	190.086800	138.4
[M+HCOO]-	252.087741	168.8
[M+CH3COO]-	266.103391	188.1
[M+Na-2H]-	228.064206	149.0
[M]+	207.08899142	146.5
[M]-	207.09008858	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe