CID 54113377

2248386-31-2

Structural Information

Molecular Formula

C₁₃H₁₉NO

SMILES

C1=CC=C(C=C1)C(=O)CCCCCCN

InChI

InChI=1S/C13H19NO/c14-11-7-2-1-6-10-13(15)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11,14H2

InChIKey

KDPGGTXPCXVTMN-UHFFFAOYSA-N

Compound name

7-amino-1-phenylheptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 205.14667 Da
Monoisotopic Mass: 2.2
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]+	206.15395	149.5
[M+Na]+	228.13589	154.3
[M-H]-	204.13939	151.8
[M+NH4]+	223.18049	167.8
[M+K]+	244.10983	151.4
[M+H-H2O]+	188.14393	142.7
[M+HCOO]-	250.14487	172.6
[M+CH3COO]-	264.16052	189.6
[M+Na-2H]-	226.12134	153.5
[M]+	205.14612	149.2
[M]-	205.14722	149.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.