CID 5388386

Nsc635536

Structural Information

Molecular Formula
C20H12Cl3N5O4S
SMILES
C1=CC=C(C(=C1)/C=C\2/C(=O)N3C(=NN=C3S2)CCC(=O)NC4=CC(=C(C=C4Cl)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C20H12Cl3N5O4S/c21-11-8-13(23)14(9-12(11)22)24-18(29)6-5-17-25-26-20-27(17)19(30)16(33-20)7-10-3-1-2-4-15(10)28(31)32/h1-4,7-9H,5-6H2,(H,24,29)/b16-7-
InChIKey
KOFGADPCOVJNNA-APSNUPSMSA-N
Compound name
3-[(6Z)-6-[(2-nitrophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,4,5-trichlorophenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.9675 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.97478 220.1
[M+Na]+ 545.95672 229.1
[M-H]- 521.96022 226.9
[M+NH4]+ 541.00132 227.5
[M+K]+ 561.93066 218.2
[M+H-H2O]+ 505.96476 216.7
[M+HCOO]- 567.96570 223.6
[M+CH3COO]- 581.98135 231.5
[M+Na-2H]- 543.94217 218.4
[M]+ 522.96695 227.2
[M]- 522.96805 227.2
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.