CID 45787531

959236-97-6

Structural Information

Molecular Formula

C₅H₅BrN₂S

SMILES

CSC1=NC=CC(=N1)Br

InChI

InChI=1S/C5H5BrN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3

InChIKey

TZSQAGYDWPPKPE-UHFFFAOYSA-N

Compound name

4-bromo-2-methylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 203.93568 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]+	204.942956	120.4
[M+Na]+	226.924898	134.5
[M-H]-	202.928404	125.2
[M+NH4]+	221.969503	141.8
[M+K]+	242.898838	123.4
[M+H-H2O]+	186.932940	120.8
[M+HCOO]-	248.933881	136.8
[M+CH3COO]-	262.949531	180.4
[M+Na-2H]-	224.910346	128.8
[M]+	203.93513142	141.2
[M]-	203.93622858	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe