CID 11979371

Nsc657667

Structural Information

Molecular Formula
C41H29F6N11O14
SMILES
COC(=O)C1=CC(=C(N=C1C/C(=N/NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])/C(=O)NC3=CC=CC(=C3)C(F)(F)F)C/C(=N/NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])/C(=O)NC5=CC=CC(=C5)C(F)(F)F)C(=O)OC
InChI
InChI=1S/C41H29F6N11O14/c1-71-38(61)26-17-27(39(62)72-2)31(19-33(37(60)49-23-8-4-6-21(14-23)41(45,46)47)54-52-29-12-10-25(56(65)66)16-35(29)58(69)70)50-30(26)18-32(36(59)48-22-7-3-5-20(13-22)40(42,43)44)53-51-28-11-9-24(55(63)64)15-34(28)57(67)68/h3-17,51-52H,18-19H2,1-2H3,(H,48,59)(H,49,60)/b53-32-,54-33-
InChIKey
LFMYDZYIINSCBQ-ABNUYUJXSA-N
Compound name
dimethyl 2,6-bis[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1013.18 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1014.1873 242.8
[M+Na]+ 1036.1692 247.6
[M-H]- 1012.1727 253.8
[M+NH4]+ 1031.2138 251.6
[M+K]+ 1052.1432 242.3
[M+H-H2O]+ 996.17726 231.4
[M+HCOO]- 1058.1782 252.6
[M+CH3COO]- 1072.1939 294.8
[M+Na-2H]- 1034.1547 304.7
[M]+ 1013.1795 314.2
[M]- 1013.1805 314.2
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.