CID 6525978

Brn 1558230

Structural Information

Molecular Formula
C21H19N5O4
SMILES
C1CCC2=C(N(C=C2C1)C3=CC=CC=C3)/C=N\NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H19N5O4/c27-25(28)17-10-11-19(20(12-17)26(29)30)23-22-13-21-18-9-5-4-6-15(18)14-24(21)16-7-2-1-3-8-16/h1-3,7-8,10-14,23H,4-6,9H2/b22-13-
InChIKey
FZWKSFNRCINVKB-XKZIYDEJSA-N
Compound name
2,4-dinitro-N-[(Z)-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)methylideneamino]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.1437 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.15098 191.4
[M+Na]+ 428.13292 192.3
[M-H]- 404.13642 200.7
[M+NH4]+ 423.17752 199.9
[M+K]+ 444.10686 179.6
[M+H-H2O]+ 388.14096 188.8
[M+HCOO]- 450.14190 214.9
[M+CH3COO]- 464.15755 218.5
[M+Na-2H]- 426.11837 199.1
[M]+ 405.14315 185.3
[M]- 405.14425 185.3
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.