CID 1790018

4-benzylamino-1-butanol

Structural Information

Molecular Formula

C₁₁H₁₇NO

SMILES

C1=CC=C(C=C1)CNCCCCO

InChI

InChI=1S/C11H17NO/c13-9-5-4-8-12-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2

InChIKey

SNRCGOVPZJPRQZ-UHFFFAOYSA-N

Compound name

4-(benzylamino)butan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 179.13101 Da
Monoisotopic Mass: 1.3
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	140.6
[M+Na]+	202.120228	145.8
[M-H]-	178.123734	142.2
[M+NH4]+	197.164833	159.6
[M+K]+	218.094168	142.9
[M+H-H2O]+	162.128270	134.3
[M+HCOO]-	224.129211	164.2
[M+CH3COO]-	238.144861	181.6
[M+Na-2H]-	200.105676	147.5
[M]+	179.13046142	140.0
[M]-	179.13155858	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe