CID 2188391

463367-02-4

Structural Information

Molecular Formula
C13H8BrN3O2S
SMILES
CC1=NN2C(=O)/C(=C/C3=CC=CC=C3Br)/SC2=NC1=O
InChI
InChI=1S/C13H8BrN3O2S/c1-7-11(18)15-13-17(16-7)12(19)10(20-13)6-8-4-2-3-5-9(8)14/h2-6H,1H3/b10-6-
InChIKey
HVWNVMVSSDMZDZ-POHAHGRESA-N
Compound name
(2Z)-2-[(2-bromophenyl)methylidene]-6-methyl-[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

348.95206 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.95934 157.7
[M+Na]+ 371.94128 175.8
[M-H]- 347.94478 166.5
[M+NH4]+ 366.98588 175.6
[M+K]+ 387.91522 162.0
[M+H-H2O]+ 331.94932 157.6
[M+HCOO]- 393.95026 174.9
[M+CH3COO]- 407.96591 173.4
[M+Na-2H]- 369.92673 163.1
[M]+ 348.95151 182.6
[M]- 348.95261 182.6
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.