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 173.1
[M+Na]+ 330.08492 179.8
[M-H]- 306.08842 180.2
[M+NH4]+ 325.12952 187.4
[M+K]+ 346.05886 174.9
[M+H-H2O]+ 290.09296 169.0
[M+HCOO]- 352.09390 192.0
[M+CH3COO]- 366.10955 201.5
[M+Na-2H]- 328.07037 179.3
[M]+ 307.09515 169.5
[M]- 307.09625 169.5
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.