CID 154699784

Ns00117517

Structural Information

Molecular Formula

C₁₇H₁₁NO₅S

SMILES

C1=CC=C2C(=C1)C3=C4C(=C(C=C3)NOS(=O)(=O)O)C=CC=C4C2=O

InChI

InChI=1S/C17H11NO5S/c19-17-12-5-2-1-4-10(12)11-8-9-15(18-23-24(20,21)22)13-6-3-7-14(17)16(11)13/h1-9,18H,(H,20,21,22)

InChIKey

MBBWEJFOKGQOKS-UHFFFAOYSA-N

Compound name

[(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 341.0358 Da
Monoisotopic Mass: 3.4
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]+	342.043076	170.6
[M+Na]+	364.025018	179.6
[M-H]-	340.028524	174.9
[M+NH4]+	359.069623	186.6
[M+K]+	379.998958	175.1
[M+H-H2O]+	324.033060	163.9
[M+HCOO]-	386.034001	184.5
[M+CH3COO]-	400.049651	181.4
[M+Na-2H]-	362.010466	180.8
[M]+	341.03525142	176.1
[M]-	341.03634858	176.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.