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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.10298 162.3
[M+Na]+ 306.08492 172.5
[M-H]- 282.08842 168.8
[M+NH4]+ 301.12952 183.4
[M+K]+ 322.05886 170.0
[M+H-H2O]+ 266.09296 157.6
[M+HCOO]- 328.09390 178.9
[M+CH3COO]- 342.10955 174.7
[M+Na-2H]- 304.07037 159.8
[M]+ 283.09515 164.9
[M]- 283.09625 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.