CID 546733

84540-62-5

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

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

InChI

InChI=1S/C13H17NO3/c1-13(2,3)12(16)14-10-8-6-5-7-9(10)11(15)17-4/h5-8H,1-4H3,(H,14,16)

InChIKey

TWDCYCSGTBPHFH-UHFFFAOYSA-N

Compound name

methyl 2-(2,2-dimethylpropanoylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 235.12085 Da
Monoisotopic Mass: 3.1
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]+	236.128126	153.3
[M+Na]+	258.110068	159.7
[M-H]-	234.113574	157.1
[M+NH4]+	253.154673	171.1
[M+K]+	274.084008	158.7
[M+H-H2O]+	218.118110	147.3
[M+HCOO]-	280.119051	175.2
[M+CH3COO]-	294.134701	193.8
[M+Na-2H]-	256.095516	157.4
[M]+	235.12030142	155.3
[M]-	235.12139858	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe