CID 382528

Nsc670137

Structural Information

Molecular Formula
C24H17N3O6
SMILES
C1=CC=C2C(=C1)C=CC3=CC=CC=C3C2=NCCOC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C24H17N3O6/c28-24(18-13-19(26(29)30)15-20(14-18)27(31)32)33-12-11-25-23-21-7-3-1-5-16(21)9-10-17-6-2-4-8-22(17)23/h1-10,13-15H,11-12H2
InChIKey
OODJMAUSQVVBPP-UHFFFAOYSA-N
Compound name
2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)ethyl 3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.11172 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.11900 210.6
[M+Na]+ 466.10094 213.2
[M-H]- 442.10444 220.6
[M+NH4]+ 461.14554 218.4
[M+K]+ 482.07488 207.4
[M+H-H2O]+ 426.10898 209.7
[M+HCOO]- 488.10992 233.5
[M+CH3COO]- 502.12557 223.3
[M+Na-2H]- 464.08639 218.5
[M]+ 443.11117 208.7
[M]- 443.11227 208.7
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.