CID 13519865

99451-55-5

Structural Information

Molecular Formula

C₆H₅BrN₄S

SMILES

CSC1=NC=C(C2=NN=CN21)Br

InChI

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

InChIKey

PYXSQRIHTWWWIN-UHFFFAOYSA-N

Compound name

8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 243.94183 Da
Monoisotopic Mass: 2.1
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	136.0
[M+Na]+	266.93105	141.1
[M+NH4]+	261.97565	140.9
[M+K]+	282.90499	140.8
[M-H]-	242.93455	135.4
[M+Na-2H]-	264.91650	139.6
[M]+	243.94128	135.8
[M]-	243.94238	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe