CID 2187715

463366-89-4

Structural Information

Molecular Formula
C18H10BrN3O2S
SMILES
C1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CC=CC=C4Br)/SC3=NC2=O
InChI
InChI=1S/C18H10BrN3O2S/c19-13-9-5-4-8-12(13)10-14-17(24)22-18(25-14)20-16(23)15(21-22)11-6-2-1-3-7-11/h1-10H/b14-10-
InChIKey
XQOHJQSMLNWKAO-UVTDQMKNSA-N
Compound name
(2Z)-2-[(2-bromophenyl)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

410.9677 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.97498 176.7
[M+Na]+ 433.95692 193.5
[M-H]- 409.96042 188.0
[M+NH4]+ 429.00152 191.5
[M+K]+ 449.93086 179.1
[M+H-H2O]+ 393.96496 175.5
[M+HCOO]- 455.96590 193.5
[M+CH3COO]- 469.98155 190.9
[M+Na-2H]- 431.94237 181.6
[M]+ 410.96715 200.5
[M]- 410.96825 200.5
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.