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 156.3
[M+Na]+ 372.93652 172.1
[M-H]- 348.94002 162.1
[M+NH4]+ 367.98112 171.6
[M+K]+ 388.91046 158.7
[M+H-H2O]+ 332.94456 156.0
[M+HCOO]- 394.94550 170.2
[M+CH3COO]- 408.96115 170.4
[M+Na-2H]- 370.92197 162.4
[M]+ 349.94675 179.0
[M]- 349.94785 179.0
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.