CID 135455443

54346-35-9

Structural Information

Molecular Formula

C₆H₅BrN₄OS

SMILES

CSC1=NC2=C(C=NN2C(=O)N1)Br

InChI

InChI=1S/C6H5BrN4OS/c1-13-5-9-4-3(7)2-8-11(4)6(12)10-5/h2H,1H3,(H,9,10,12)

InChIKey

JAUIVPDBUPYGII-UHFFFAOYSA-N

Compound name

8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 259.93674 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	260.94402	140.4
[M+Na]+	282.92596	144.9
[M+NH4]+	277.97056	144.3
[M+K]+	298.89990	145.4
[M-H]-	258.92946	138.8
[M+Na-2H]-	280.91141	142.7
[M]+	259.93619	139.7
[M]-	259.93729	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe