CID 67299553

Dtxsid30736800

Structural Information

Molecular Formula

C₁₃H₁₇NO₄

SMILES

CC(C)(C)OC(=O)C(C1=CC=CC=C1C(=O)O)N

InChI

InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)10(14)8-6-4-5-7-9(8)11(15)16/h4-7,10H,14H2,1-3H3,(H,15,16)

InChIKey

GWVKDNNYKKKOHC-UHFFFAOYSA-N

Compound name

2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 251.11575 Da
Monoisotopic Mass: -0.9
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]+	252.123026	156.8
[M+Na]+	274.104968	162.2
[M-H]-	250.108474	158.6
[M+NH4]+	269.149573	172.6
[M+K]+	290.078908	161.2
[M+H-H2O]+	234.113010	150.9
[M+HCOO]-	296.113951	175.7
[M+CH3COO]-	310.129601	194.5
[M+Na-2H]-	272.090416	158.2
[M]+	251.11520142	156.7
[M]-	251.11629858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe