CID 927305

26191-63-9

Structural Information

Molecular Formula

C₁₁H₁₇NO

SMILES

CC[C@@H](CO)NCC1=CC=CC=C1

InChI

InChI=1S/C11H17NO/c1-2-11(9-13)12-8-10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3/t11-/m0/s1

InChIKey

PGFBTQBTIYCCFJ-NSHDSACASA-N

Compound name

(2S)-2-(benzylamino)butan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 106
Patents: 179.13101 Da
Monoisotopic Mass: 1.8
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]+	180.138286	141.5
[M+Na]+	202.120228	146.4
[M-H]-	178.123734	143.2
[M+NH4]+	197.164833	160.4
[M+K]+	218.094168	144.0
[M+H-H2O]+	162.128270	135.3
[M+HCOO]-	224.129211	164.1
[M+CH3COO]-	238.144861	182.4
[M+Na-2H]-	200.105676	147.1
[M]+	179.13046142	140.2
[M]-	179.13155858	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe