CID 94331

6739-31-7

Structural Information

Molecular Formula

C₁₁H₁₅NO₄

SMILES

C[C@](CC1=CC(=C(C=C1)O)OC)(C(=O)O)N

InChI

InChI=1S/C11H15NO4/c1-11(12,10(14)15)6-7-3-4-8(13)9(5-7)16-2/h3-5,13H,6,12H2,1-2H3,(H,14,15)/t11-/m0/s1

InChIKey

BQHWFYPBSKGBMV-NSHDSACASA-N

Compound name

(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 16
Patents: 225.10011 Da
Monoisotopic Mass: -2.2
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]+	226.10739	149.2
[M+Na]+	248.08933	158.3
[M+NH4]+	243.13393	154.8
[M+K]+	264.06327	155.6
[M-H]-	224.09283	148.5
[M+Na-2H]-	246.07478	152.6
[M]+	225.09956	149.9
[M]-	225.10066	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe