CID 154699664

Ns00117411

Structural Information

Molecular Formula

C₁₇H₁₃NO

SMILES

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

InChI

InChI=1S/C17H13NO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9,13,15H,18H2

InChIKey

HXXLZOYCGAVCRU-UHFFFAOYSA-N

Compound name

3-amino-3,3a-dihydrobenzo[b]phenalen-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.09972 Da
Monoisotopic Mass: 1.9
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]+	248.10700	152.8
[M+Na]+	270.08894	161.7
[M-H]-	246.09244	158.1
[M+NH4]+	265.13354	173.1
[M+K]+	286.06288	155.9
[M+H-H2O]+	230.09698	145.4
[M+HCOO]-	292.09792	171.9
[M+CH3COO]-	306.11357	165.1
[M+Na-2H]-	268.07439	161.1
[M]+	247.09917	151.2
[M]-	247.10027	151.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.