CID 1301055

606955-75-3

Structural Information

Molecular Formula
C19H12BrN3O3S
SMILES
COC1=C(C=C(C=C1)Br)/C=C\2/C(=O)N3C(=NC(=O)C(=N3)C4=CC=CC=C4)S2
InChI
InChI=1S/C19H12BrN3O3S/c1-26-14-8-7-13(20)9-12(14)10-15-18(25)23-19(27-15)21-17(24)16(22-23)11-5-3-2-4-6-11/h2-10H,1H3/b15-10-
InChIKey
VLNXDGPUMAMQAW-GDNBJRDFSA-N
Compound name
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

440.97827 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.98555 184.0
[M+Na]+ 463.96749 200.5
[M-H]- 439.97099 195.3
[M+NH4]+ 459.01209 197.6
[M+K]+ 479.94143 186.6
[M+H-H2O]+ 423.97553 182.4
[M+HCOO]- 485.97647 200.4
[M+CH3COO]- 499.99212 197.7
[M+Na-2H]- 461.95294 187.8
[M]+ 440.97772 209.5
[M]- 440.97882 209.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.