CID 432011

1-phenylethane-1,2-diamine

Structural Information

Molecular Formula

C₈H₁₂N₂

SMILES

C1=CC=C(C=C1)C(CN)N

InChI

InChI=1S/C8H12N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6,9-10H2

InChIKey

CRVBQABBEKLFIN-UHFFFAOYSA-N

Compound name

1-phenylethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 899
Patents: 136.10005 Da
Monoisotopic Mass: -0.1
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]+	137.10733	128.5
[M+Na]+	159.08927	139.2
[M+NH4]+	154.13387	137.5
[M+K]+	175.06321	133.4
[M-H]-	135.09277	131.9
[M+Na-2H]-	157.07472	135.6
[M]+	136.09950	130.8
[M]-	136.10060	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe