CID 10856357

Mmpapa

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

CNC1=CC=C(C=C1)C[C@@H](C(=O)O)N

InChI

InChI=1S/C10H14N2O2/c1-12-8-4-2-7(3-5-8)6-9(11)10(13)14/h2-5,9,12H,6,11H2,1H3,(H,13,14)/t9-/m0/s1

InChIKey

XWDFHSRKLQGCDB-VIFPVBQESA-N

Compound name

(2S)-2-amino-3-[4-(methylamino)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 194.10553 Da
Monoisotopic Mass: -1.1
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]+	195.11281	143.2
[M+Na]+	217.09475	148.6
[M-H]-	193.09825	145.0
[M+NH4]+	212.13935	160.9
[M+K]+	233.06869	146.6
[M+H-H2O]+	177.10279	136.8
[M+HCOO]-	239.10373	165.9
[M+CH3COO]-	253.11938	187.2
[M+Na-2H]-	215.08020	146.5
[M]+	194.10498	140.2
[M]-	194.10608	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe