CID 25058418

Ip-2018

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

C1C[C@H]2CC(C[C@@H]1N2)OC3=CC4=C(C=C3)C=CC(=O)O4

InChI

InChI=1S/C16H17NO3/c18-16-6-2-10-1-5-13(9-15(10)20-16)19-14-7-11-3-4-12(8-14)17-11/h1-2,5-6,9,11-12,14,17H,3-4,7-8H2/t11-,12+,14?

InChIKey

PGUDASZQLOAZRX-ONXXMXGDSA-N

Compound name

7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 271.12085 Da
Monoisotopic Mass: 2.7
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]+	272.128126	157.9
[M+Na]+	294.110068	165.1
[M-H]-	270.113574	162.6
[M+NH4]+	289.154673	175.1
[M+K]+	310.084008	161.2
[M+H-H2O]+	254.118110	150.6
[M+HCOO]-	316.119051	173.0
[M+CH3COO]-	330.134701	169.0
[M+Na-2H]-	292.095516	163.2
[M]+	271.12030142	156.3
[M]-	271.12139858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe