CID 492729

4-pyrimidinamine, 5-bromo-6-chloro-2-[[[4-(1-methylethyl)-2-pyridinyl]methyl]thio]-

Structural Information

Molecular Formula
C13H14BrClN4S
SMILES
CC(C)C1=CC(=NC=C1)CSC2=NC(=C(C(=N2)Cl)Br)N
InChI
InChI=1S/C13H14BrClN4S/c1-7(2)8-3-4-17-9(5-8)6-20-13-18-11(15)10(14)12(16)19-13/h3-5,7H,6H2,1-2H3,(H2,16,18,19)
InChIKey
CNPMOAUALPVNLX-UHFFFAOYSA-N
Compound name
5-bromo-6-chloro-2-[(4-propan-2-ylpyridin-2-yl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

371.9811 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.98838 161.0
[M+Na]+ 394.97032 174.8
[M-H]- 370.97382 166.8
[M+NH4]+ 390.01492 175.2
[M+K]+ 410.94426 159.4
[M+H-H2O]+ 354.97836 159.6
[M+HCOO]- 416.97930 170.0
[M+CH3COO]- 430.99495 173.9
[M+Na-2H]- 392.95577 164.4
[M]+ 371.98055 183.2
[M]- 371.98165 183.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe