CID 169139

1,8-pyrenediamine

Structural Information

Molecular Formula

C₁₆H₁₂N₂

SMILES

C1=CC2=C3C(=C(C=C2)N)C=CC4=C(C=CC1=C43)N

InChI

InChI=1S/C16H12N2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H,17-18H2

InChIKey

BLYOXQBERINFDU-UHFFFAOYSA-N

Compound name

pyrene-1,8-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 367
Patents: 232.10005 Da
Monoisotopic Mass: 3.6
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]+	233.10733	148.6
[M+Na]+	255.08927	165.5
[M+NH4]+	250.13387	160.3
[M+K]+	271.06321	155.8
[M-H]-	231.09277	154.8
[M+Na-2H]-	253.07472	156.5
[M]+	232.09950	153.1
[M]-	232.10060	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe