CID 382530

Nsc670139

Structural Information

Molecular Formula
C22H13N3O6
SMILES
C1=CC=C2C(=C1)C=CC3=CC=CC=C3C2=NOC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C22H13N3O6/c26-22(16-11-17(24(27)28)13-18(12-16)25(29)30)31-23-21-19-7-3-1-5-14(19)9-10-15-6-2-4-8-20(15)21/h1-13H
InChIKey
ITXOZHOBMMSJGQ-UHFFFAOYSA-N
Compound name
(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino) 3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.08044 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.08772 201.3
[M+Na]+ 438.06966 204.8
[M-H]- 414.07316 211.7
[M+NH4]+ 433.11426 210.2
[M+K]+ 454.04360 199.4
[M+H-H2O]+ 398.07770 200.8
[M+HCOO]- 460.07864 225.0
[M+CH3COO]- 474.09429 217.9
[M+Na-2H]- 436.05511 210.2
[M]+ 415.07989 198.9
[M]- 415.08099 198.9
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.