CID 5194692

1836145-20-0

Structural Information

Molecular Formula

C₁₃H₁₇NO₄

SMILES

CC(C)C(C(=O)O)NC(=O)C1=CC=C(C=C1)OC

InChI

InChI=1S/C13H17NO4/c1-8(2)11(13(16)17)14-12(15)9-4-6-10(18-3)7-5-9/h4-8,11H,1-3H3,(H,14,15)(H,16,17)

InChIKey

GCNXSZNMYYPFGF-UHFFFAOYSA-N

Compound name

2-[(4-methoxybenzoyl)amino]-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 251.11575 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]+	252.123026	157.2
[M+Na]+	274.104968	161.9
[M-H]-	250.108474	159.3
[M+NH4]+	269.149573	173.0
[M+K]+	290.078908	161.2
[M+H-H2O]+	234.113010	150.7
[M+HCOO]-	296.113951	177.3
[M+CH3COO]-	310.129601	196.4
[M+Na-2H]-	272.090416	157.5
[M]+	251.11520142	158.1
[M]-	251.11629858	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe