CID 12264796

5-bromo-2-chloro-4-(methylthio)pyrimidine

Structural Information

Molecular Formula

C₅H₄BrClN₂S

SMILES

CSC1=NC(=NC=C1Br)Cl

InChI

InChI=1S/C5H4BrClN2S/c1-10-4-3(6)2-8-5(7)9-4/h2H,1H3

InChIKey

GSIMJSNRAAYBOG-UHFFFAOYSA-N

Compound name

5-bromo-2-chloro-4-methylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 237.89671 Da
Monoisotopic Mass: 2.7
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]+	238.903986	124.1
[M+Na]+	260.885928	139.8
[M-H]-	236.889434	129.1
[M+NH4]+	255.930533	145.3
[M+K]+	276.859868	126.8
[M+H-H2O]+	220.893970	125.3
[M+HCOO]-	282.894911	136.0
[M+CH3COO]-	296.910561	185.0
[M+Na-2H]-	258.871376	131.6
[M]+	237.89616142	146.7
[M]-	237.89725858	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe