CID 104541

H-tyr-obzl

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

C1=CC=C(C=C1)COC(=O)[C@H](CC2=CC=C(C=C2)O)N

InChI

InChI=1S/C16H17NO3/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13/h1-9,15,18H,10-11,17H2/t15-/m0/s1

InChIKey

BVCTWRNVKLXEQC-HNNXBMFYSA-N

Compound name

benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 451
Patents: 271.12085 Da
Monoisotopic Mass: 1.9
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]+	272.12813	163.1
[M+Na]+	294.11007	168.0
[M-H]-	270.11357	167.6
[M+NH4]+	289.15467	177.5
[M+K]+	310.08401	164.5
[M+H-H2O]+	254.11811	155.2
[M+HCOO]-	316.11905	184.5
[M+CH3COO]-	330.13470	197.4
[M+Na-2H]-	292.09552	165.7
[M]+	271.12030	161.9
[M]-	271.12140	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe