CID 5021985

2-((hexahydro-1h-azepin-1-yl)methyl)phenol

Structural Information

Molecular Formula

C₁₃H₁₉NO

SMILES

C1CCCN(CC1)CC2=CC=CC=C2O

InChI

InChI=1S/C13H19NO/c15-13-8-4-3-7-12(13)11-14-9-5-1-2-6-10-14/h3-4,7-8,15H,1-2,5-6,9-11H2

InChIKey

XZDFNUXKMYALTN-UHFFFAOYSA-N

Compound name

2-(azepan-1-ylmethyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.14667 Da
Monoisotopic Mass: 2.6
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]+	206.153946	144.9
[M+Na]+	228.135888	147.8
[M-H]-	204.139394	148.9
[M+NH4]+	223.180493	160.3
[M+K]+	244.109828	148.8
[M+H-H2O]+	188.143930	138.0
[M+HCOO]-	250.144871	162.2
[M+CH3COO]-	264.160521	155.4
[M+Na-2H]-	226.121336	149.0
[M]+	205.14612142	137.0
[M]-	205.14721858	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe