CID 7408092

18822-59-8

Structural Information

Molecular Formula

C₁₃H₁₉NO₃

SMILES

CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)O)N

InChI

InChI=1S/C13H19NO3/c1-13(2,3)17-10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m0/s1

InChIKey

SNZIFNXFAFKRKT-NSHDSACASA-N

Compound name

(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 276
Patents: 237.13649 Da
Monoisotopic Mass: -0.2
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]+	238.14377	155.5
[M+Na]+	260.12571	161.0
[M-H]-	236.12921	157.2
[M+NH4]+	255.17031	172.1
[M+K]+	276.09965	159.4
[M+H-H2O]+	220.13375	149.7
[M+HCOO]-	282.13469	175.0
[M+CH3COO]-	296.15034	192.9
[M+Na-2H]-	258.11116	158.0
[M]+	237.13594	155.4
[M]-	237.13704	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe