CID 135521758

173095-44-8

Structural Information

Molecular Formula
C12H7BrN4O2S
SMILES
C1=CC(=CC=C1/C(=C/C2=NN3C=NN=C3SC2=O)/O)Br
InChI
InChI=1S/C12H7BrN4O2S/c13-8-3-1-7(2-4-8)10(18)5-9-11(19)20-12-15-14-6-17(12)16-9/h1-6,18H/b10-5-
InChIKey
OUEMQFVKSSUQFY-YHYXMXQVSA-N
Compound name
6-[(Z)-2-(4-bromophenyl)-2-hydroxyethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.9473 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.95458 159.5
[M+Na]+ 372.93652 164.8
[M+NH4]+ 367.98112 162.8
[M+K]+ 388.91046 164.9
[M-H]- 348.94002 159.5
[M+Na-2H]- 370.92197 163.5
[M]+ 349.94675 159.4
[M]- 349.94785 159.4
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.