CID 1889787

463364-65-0

Structural Information

Molecular Formula
C19H12N4O4S
SMILES
C1=CC=C(C=C1)CC2=NN3C(=O)/C(=C\C4=CC(=CC=C4)[N+](=O)[O-])/SC3=NC2=O
InChI
InChI=1S/C19H12N4O4S/c24-17-15(10-12-5-2-1-3-6-12)21-22-18(25)16(28-19(22)20-17)11-13-7-4-8-14(9-13)23(26)27/h1-9,11H,10H2/b16-11+
InChIKey
RUYMXFFGXGRVFQ-LFIBNONCSA-N
Compound name
(2E)-6-benzyl-2-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.05792 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06520 190.2
[M+Na]+ 415.04714 200.6
[M-H]- 391.05064 198.8
[M+NH4]+ 410.09174 199.6
[M+K]+ 431.02108 188.9
[M+H-H2O]+ 375.05518 184.4
[M+HCOO]- 437.05612 208.7
[M+CH3COO]- 451.07177 210.6
[M+Na-2H]- 413.03259 195.4
[M]+ 392.05737 193.2
[M]- 392.05847 193.2
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.