CID 154699833

Ns00117563

Structural Information

Molecular Formula

C₁₉H₁₅NO₆S

SMILES

CC(=O)N(C1C=CC2=C3C1C=CC=C3C(=O)C4=CC=CC=C24)OS(=O)(=O)O

InChI

InChI=1S/C19H15NO6S/c1-11(21)20(26-27(23,24)25)17-10-9-13-12-5-2-3-6-14(12)19(22)16-8-4-7-15(17)18(13)16/h2-10,15,17H,1H3,(H,23,24,25)

InChIKey

NZSGZHDOQBDCEL-UHFFFAOYSA-N

Compound name

[acetyl-(7-oxo-3,3a-dihydrobenzo[a]phenalen-3-yl)amino] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 385.062 Da
Monoisotopic Mass: 1.4
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]+	386.069276	181.5
[M+Na]+	408.051218	188.1
[M-H]-	384.054724	186.2
[M+NH4]+	403.095823	195.8
[M+K]+	424.025158	185.7
[M+H-H2O]+	368.059260	174.4
[M+HCOO]-	430.060201	192.9
[M+CH3COO]-	444.075851	221.3
[M+Na-2H]-	406.036666	188.7
[M]+	385.06145142	187.5
[M]-	385.06254858	187.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.