CID 903586

84604-44-4

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

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

InChI

InChI=1S/C13H17NO3/c1-9(2)8-12(15)14-11-7-5-4-6-10(11)13(16)17-3/h4-7,9H,8H2,1-3H3,(H,14,15)

InChIKey

MQTXQBOLCSEIKC-UHFFFAOYSA-N

Compound name

methyl 2-(3-methylbutanoylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 235.12085 Da
Monoisotopic Mass: 2.9
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	154.2
[M+Na]+	258.110068	159.8
[M-H]-	234.113574	157.7
[M+NH4]+	253.154673	171.6
[M+K]+	274.084008	158.8
[M+H-H2O]+	218.118110	147.6
[M+HCOO]-	280.119051	176.6
[M+CH3COO]-	294.134701	195.0
[M+Na-2H]-	256.095516	156.1
[M]+	235.12030142	156.0
[M]-	235.12139858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.