CID 9571417

Nsc658250

Structural Information

Molecular Formula
C29H25Cl4N9O6S2
SMILES
COC(=O)C1=CC(=C(N=C1C/C(=N/NC(=S)N)/C(=O)NC2=CC(=C(C=C2)Cl)Cl)C/C(=N/NC(=S)N)/C(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)OC
InChI
InChI=1S/C29H25Cl4N9O6S2/c1-47-26(45)14-9-15(27(46)48-2)21(11-23(40-42-29(35)50)25(44)37-13-4-6-17(31)19(33)8-13)38-20(14)10-22(39-41-28(34)49)24(43)36-12-3-5-16(30)18(32)7-12/h3-9H,10-11H2,1-2H3,(H,36,43)(H,37,44)(H3,34,41,49)(H3,35,42,50)/b39-22-,40-23-
InChIKey
JSKKLNUPKXCEOM-FNZSYFTISA-N
Compound name
dimethyl 2,6-bis[(2Z)-2-(carbamothioylhydrazinylidene)-3-(3,4-dichloroanilino)-3-oxopropyl]pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

799.0123 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.01958 224.8
[M+Na]+ 822.00152 232.8
[M-H]- 798.00502 228.8
[M+NH4]+ 817.04612 230.9
[M+K]+ 837.97546 224.9
[M+H-H2O]+ 782.00956 210.7
[M+HCOO]- 844.01050 232.4
[M+CH3COO]- 858.02615 300.4
[M+Na-2H]- 819.98697 262.2
[M]+ 799.01175 271.7
[M]- 799.01285 271.7
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.