CID 487840

3-[(butylamino)methyl]phenol

Structural Information

Molecular Formula

C₁₁H₁₇NO

SMILES

CCCCNCC1=CC(=CC=C1)O

InChI

InChI=1S/C11H17NO/c1-2-3-7-12-9-10-5-4-6-11(13)8-10/h4-6,8,12-13H,2-3,7,9H2,1H3

InChIKey

VGCHIRRBHSWAEM-UHFFFAOYSA-N

Compound name

3-(butylaminomethyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 179.13101 Da
Monoisotopic Mass: 2.0
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	140.5
[M+Na]+	202.120228	146.7
[M-H]-	178.123734	142.5
[M+NH4]+	197.164833	159.8
[M+K]+	218.094168	143.8
[M+H-H2O]+	162.128270	134.5
[M+HCOO]-	224.129211	164.1
[M+CH3COO]-	238.144861	182.7
[M+Na-2H]-	200.105676	146.7
[M]+	179.13046142	140.3
[M]-	179.13155858	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe