CID 68077346

1591741-47-7

Structural Information

Molecular Formula

C₆H₅BrN₄S

SMILES

CSC1=NC=NN2C1=NC=C2Br

InChI

InChI=1S/C6H5BrN4S/c1-12-6-5-8-2-4(7)11(5)10-3-9-6/h2-3H,1H3

InChIKey

GHUKQDXUOSNYOX-UHFFFAOYSA-N

Compound name

7-bromo-4-methylsulfanylimidazo[2,1-f][1,2,4]triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 243.94183 Da
Monoisotopic Mass: 1.5
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]+	244.94911	129.4
[M+Na]+	266.93105	146.8
[M-H]-	242.93455	133.5
[M+NH4]+	261.97565	150.0
[M+K]+	282.90499	135.3
[M+H-H2O]+	226.93909	129.7
[M+HCOO]-	288.94003	145.5
[M+CH3COO]-	302.95568	145.9
[M+Na-2H]-	264.91650	137.9
[M]+	243.94128	153.1
[M]-	243.94238	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe