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]+ 441.985546 184.0
[M+Na]+ 463.967488 200.5
[M-H]- 439.970994 195.3
[M+NH4]+ 459.012093 197.6
[M+K]+ 479.941428 186.6
[M+H-H2O]+ 423.975530 182.4
[M+HCOO]- 485.976471 200.4
[M+CH3COO]- 499.992121 197.7
[M+Na-2H]- 461.952936 187.8
[M]+ 440.97772142 209.5
[M]- 440.97881858 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.