CID 206842

Brn 0764186

Structural Information

Molecular Formula
C17H13N3O3
SMILES
C1CN2C(=O)CN=C(C3=CC(=CC1=C32)[N+](=O)[O-])C4=CC=CC=C4
InChI
InChI=1S/C17H13N3O3/c21-15-10-18-16(11-4-2-1-3-5-11)14-9-13(20(22)23)8-12-6-7-19(15)17(12)14/h1-5,8-9H,6-7,10H2
InChIKey
YEGPAECQRYOKHX-UHFFFAOYSA-N
Compound name
6-nitro-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.0957 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10298 171.1
[M+Na]+ 330.08492 183.8
[M+NH4]+ 325.12952 178.5
[M+K]+ 346.05886 181.7
[M-H]- 306.08842 175.2
[M+Na-2H]- 328.07037 176.3
[M]+ 307.09515 174.0
[M]- 307.09625 174.0
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.