CID 9595462

Stk747143

Structural Information

Molecular Formula
C24H29N9O4
SMILES
CCCCN(CCCC)C1=NC(=NC(=N1)N/N=C/C2=CC=C(C=C2)[N+](=O)[O-])NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C24H29N9O4/c1-3-5-15-31(16-6-4-2)24-28-22(26-19-9-13-21(14-10-19)33(36)37)27-23(29-24)30-25-17-18-7-11-20(12-8-18)32(34)35/h7-14,17H,3-6,15-16H2,1-2H3,(H2,26,27,28,29,30)/b25-17+
InChIKey
JQYSIZOFYKTGGO-KOEQRZSOSA-N
Compound name
2-N,2-N-dibutyl-6-N-(4-nitrophenyl)-4-N-[(E)-(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

507.23425 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.24153 214.4
[M+Na]+ 530.22347 213.3
[M-H]- 506.22697 221.7
[M+NH4]+ 525.26807 214.0
[M+K]+ 546.19741 200.9
[M+H-H2O]+ 490.23151 208.2
[M+HCOO]- 552.23245 238.9
[M+CH3COO]- 566.24810 245.9
[M+Na-2H]- 528.20892 224.7
[M]+ 507.23370 212.5
[M]- 507.23480 212.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.