CID 10083451

675882-71-0

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₃

SMILES

CCCC(=O)NC1=C(C=C(C=C1C)C(=O)OC)N

InChI

InChI=1S/C13H18N2O3/c1-4-5-11(16)15-12-8(2)6-9(7-10(12)14)13(17)18-3/h6-7H,4-5,14H2,1-3H3,(H,15,16)

InChIKey

UITANFWKOFOWHF-UHFFFAOYSA-N

Compound name

methyl 3-amino-4-(butanoylamino)-5-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 14
Patents: 250.13174 Da
Monoisotopic Mass: 1.5
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]+	251.13902	158.5
[M+Na]+	273.12096	167.9
[M+NH4]+	268.16556	164.3
[M+K]+	289.09490	163.5
[M-H]-	249.12446	159.7
[M+Na-2H]-	271.10641	162.0
[M]+	250.13119	159.8
[M]-	250.13229	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe