CID 3022643

Isopropyl 3-(4-aminobenzoyl)propionate hydrochloride

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

CC(C)OC(=O)CCC(=O)C1=CC=C(C=C1)N

InChI

InChI=1S/C13H17NO3/c1-9(2)17-13(16)8-7-12(15)10-3-5-11(14)6-4-10/h3-6,9H,7-8,14H2,1-2H3

InChIKey

NMZHMAPEDXIGEK-UHFFFAOYSA-N

Compound name

propan-2-yl 4-(4-aminophenyl)-4-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 235.12085 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]+	236.128126	154.7
[M+Na]+	258.110068	160.2
[M-H]-	234.113574	157.6
[M+NH4]+	253.154673	171.7
[M+K]+	274.084008	158.8
[M+H-H2O]+	218.118110	148.0
[M+HCOO]-	280.119051	176.4
[M+CH3COO]-	294.134701	195.1
[M+Na-2H]-	256.095516	155.5
[M]+	235.12030142	155.6
[M]-	235.12139858	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.