CID 108113

1-amino-8-nitropyrene

Structural Information

Molecular Formula

C₁₆H₁₀N₂O₂

SMILES

C1=CC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC4=C(C=CC1=C43)N

InChI

InChI=1S/C16H10N2O2/c17-13-7-3-9-1-2-10-4-8-14(18(19)20)12-6-5-11(13)15(9)16(10)12/h1-8H,17H2

InChIKey

WGVCNGPAJHVJKK-UHFFFAOYSA-N

Compound name

8-nitropyren-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 262.07422 Da
Monoisotopic Mass: 4.1
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]+	263.08150	153.5
[M+Na]+	285.06344	162.1
[M-H]-	261.06694	158.6
[M+NH4]+	280.10804	172.3
[M+K]+	301.03738	153.2
[M+H-H2O]+	245.07148	150.3
[M+HCOO]-	307.07242	176.1
[M+CH3COO]-	321.08807	198.4
[M+Na-2H]-	283.04889	165.7
[M]+	262.07367	154.5
[M]-	262.07477	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe