CID 5387699

Nsc625830

Structural Information

Molecular Formula
C20H13Cl2N5O4S
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)N3C(=NN=C3S2)CCC(=O)NC4=CC(=C(C=C4)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C20H13Cl2N5O4S/c21-14-6-3-12(10-15(14)22)23-18(28)8-7-17-24-25-20-26(17)19(29)16(32-20)9-11-1-4-13(5-2-11)27(30)31/h1-6,9-10H,7-8H2,(H,23,28)/b16-9-
InChIKey
AADOIMISQIGMMK-SXGWCWSVSA-N
Compound name
N-(3,4-dichlorophenyl)-3-[(6Z)-6-[(4-nitrophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.00653 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.01381 213.3
[M+Na]+ 511.99575 222.3
[M-H]- 487.99925 221.3
[M+NH4]+ 507.04035 221.7
[M+K]+ 527.96969 211.0
[M+H-H2O]+ 472.00379 209.4
[M+HCOO]- 534.00473 222.4
[M+CH3COO]- 548.02038 226.4
[M+Na-2H]- 509.98120 213.4
[M]+ 489.00598 220.0
[M]- 489.00708 220.0
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.