CID 1001

Phenethylamine

Structural Information

Molecular Formula

C₈H₁₁N

SMILES

C1=CC=C(C=C1)CCN

InChI

InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2

InChIKey

BHHGXPLMPWCGHP-UHFFFAOYSA-N

Compound name

2-phenylethanamine

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 1250
References: 78817
Patents: 121.08915 Da
Monoisotopic Mass: 1.4
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]+	122.096426	123.6
[M+Na]+	144.078368	130.6
[M-H]-	120.081874	126.7
[M+NH4]+	139.122973	145.5
[M+K]+	160.052308	128.6
[M+H-H2O]+	104.086410	118.0
[M+HCOO]-	166.087351	148.9
[M+CH3COO]-	180.103001	172.4
[M+Na-2H]-	142.063816	131.7
[M]+	121.08860142	121.4
[M]-	121.08969858	121.4

Literature stripe

literature stripe

Patent stripe

patents stripe