CID 11031002

21930-98-3

Structural Information

Molecular Formula

C₁₂H₁₈N₂O

SMILES

CC(C)C[C@@H](C(=O)NC1=CC=CC=C1)N

InChI

InChI=1S/C12H18N2O/c1-9(2)8-11(13)12(15)14-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3,(H,14,15)/t11-/m0/s1

InChIKey

VGQPFIFWYHHVLD-NSHDSACASA-N

Compound name

(2S)-2-amino-4-methyl-N-phenylpentanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 91
Patents: 206.1419 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]+	207.14918	150.1
[M+Na]+	229.13112	154.1
[M-H]-	205.13462	152.7
[M+NH4]+	224.17572	167.9
[M+K]+	245.10506	152.4
[M+H-H2O]+	189.13916	143.3
[M+HCOO]-	251.14010	172.5
[M+CH3COO]-	265.15575	192.6
[M+Na-2H]-	227.11657	152.4
[M]+	206.14135	147.3
[M]-	206.14245	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe