CID 613536

98024-93-2

Structural Information

Molecular Formula

C₅H₆BrN₃S

SMILES

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

InChI

InChI=1S/C5H6BrN3S/c1-10-5-8-2-3(6)4(7)9-5/h2H,1H3,(H2,7,8,9)

InChIKey

MFIUOLXXTVYCLR-UHFFFAOYSA-N

Compound name

5-bromo-2-methylsulfanylpyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 218.94658 Da
Monoisotopic Mass: 1.4
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]+	219.953856	124.8
[M+Na]+	241.935798	138.7
[M-H]-	217.939304	129.1
[M+NH4]+	236.980403	145.1
[M+K]+	257.909738	126.4
[M+H-H2O]+	201.943840	124.4
[M+HCOO]-	263.944781	141.3
[M+CH3COO]-	277.960431	185.2
[M+Na-2H]-	239.921246	131.8
[M]+	218.94603142	144.2
[M]-	218.94712858	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe