CID 371147

Nsc645151

Structural Information

Molecular Formula

C₂₀H₁₅N₃O₂S

SMILES

C1=CC=C2C(=C1)C(=C3C=CC(=CC3=N2)N)SCC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H15N3O2S/c21-14-7-10-17-19(11-14)22-18-4-2-1-3-16(18)20(17)26-12-13-5-8-15(9-6-13)23(24)25/h1-11H,12,21H2

InChIKey

AVIAVVISMHVVAC-UHFFFAOYSA-N

Compound name

9-[(4-nitrophenyl)methylsulfanyl]acridin-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 361.0885 Da
Monoisotopic Mass: 4.7
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]+	362.095776	178.5
[M+Na]+	384.077718	186.3
[M-H]-	360.081224	185.2
[M+NH4]+	379.122323	190.5
[M+K]+	400.051658	174.9
[M+H-H2O]+	344.085760	173.3
[M+HCOO]-	406.086701	196.3
[M+CH3COO]-	420.102351	212.0
[M+Na-2H]-	382.063166	187.0
[M]+	361.08795142	179.3
[M]-	361.08904858	179.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.