CID 16072308

Nsc115696

Structural Information

Molecular Formula

C₁₅H₁₃N₃O₃

SMILES

C1[C@H]2C3C([C@@H]1C4C2N=NN4C5=CC=CC=C5)C(=O)OC3=O

InChI

InChI=1S/C15H13N3O3/c19-14-10-8-6-9(11(10)15(20)21-14)13-12(8)16-17-18(13)7-4-2-1-3-5-7/h1-5,8-13H,6H2/t8-,9+,10?,11?,12?,13?/m0/s1

InChIKey

LSHWOUWCPATNFF-SAJGSWTOSA-N

Compound name

(1S,7R)-5-phenyl-10-oxa-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]tridec-3-ene-9,11-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.0957 Da
Monoisotopic Mass: 2.1
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]+	284.102976	162.3
[M+Na]+	306.084918	172.5
[M-H]-	282.088424	168.8
[M+NH4]+	301.129523	183.4
[M+K]+	322.058858	170.0
[M+H-H2O]+	266.092960	157.6
[M+HCOO]-	328.093901	178.9
[M+CH3COO]-	342.109551	174.7
[M+Na-2H]-	304.070366	159.8
[M]+	283.09515142	164.9
[M]-	283.09624858	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.