CID 15352

1-aminopyrene

Structural Information

Molecular Formula

C₁₆H₁₁N

SMILES

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

InChI

InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2

InChIKey

YZVWKHVRBDQPMQ-UHFFFAOYSA-N

Compound name

pyren-1-amine

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 107
References: 3711
Patents: 217.08914 Da
Monoisotopic Mass: 4.3
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]+	218.09642	144.4
[M+Na]+	240.07836	162.5
[M+NH4]+	235.12296	156.8
[M+K]+	256.05230	152.0
[M-H]-	216.08186	150.5
[M+Na-2H]-	238.06381	153.4
[M]+	217.08859	149.2
[M]-	217.08969	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe