CID 12369427

63931-22-6

Structural Information

Molecular Formula

C₅H₅BrClN₃S

SMILES

CSC1=NC(=C(C(=N1)Cl)Br)N

InChI

InChI=1S/C5H5BrClN3S/c1-11-5-9-3(7)2(6)4(8)10-5/h1H3,(H2,8,9,10)

InChIKey

OEEBWZSZLZXUBI-UHFFFAOYSA-N

Compound name

5-bromo-6-chloro-2-methylsulfanylpyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 252.90761 Da
Monoisotopic Mass: 2.4
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]+	253.91489	129.2
[M+Na]+	275.89683	144.6
[M-H]-	251.90033	133.7
[M+NH4]+	270.94143	149.3
[M+K]+	291.87077	130.6
[M+H-H2O]+	235.90487	129.6
[M+HCOO]-	297.90581	141.2
[M+CH3COO]-	311.92146	189.8
[M+Na-2H]-	273.88228	135.2
[M]+	252.90706	150.3
[M]-	252.90816	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe