CID 6525978

61863-05-6

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]+ 406.150976 191.4
[M+Na]+ 428.132918 192.3
[M-H]- 404.136424 200.7
[M+NH4]+ 423.177523 199.9
[M+K]+ 444.106858 179.6
[M+H-H2O]+ 388.140960 188.8
[M+HCOO]- 450.141901 214.9
[M+CH3COO]- 464.157551 218.5
[M+Na-2H]- 426.118366 199.1
[M]+ 405.14315142 185.3
[M]- 405.14424858 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.