CID 492748

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

Structural Information

Molecular Formula
C14H16BrClN4S
SMILES
CC(C)C1=CC(=NC=C1)C(C)SC2=NC(=C(C(=N2)Cl)Br)N
InChI
InChI=1S/C14H16BrClN4S/c1-7(2)9-4-5-18-10(6-9)8(3)21-14-19-12(16)11(15)13(17)20-14/h4-8H,1-3H3,(H2,17,19,20)
InChIKey
VREIZNWCJMIXMO-UHFFFAOYSA-N
Compound name
5-bromo-6-chloro-2-[1-(4-propan-2-ylpyridin-2-yl)ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

385.99677 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.00405 165.0
[M+Na]+ 408.98599 177.9
[M-H]- 384.98949 170.7
[M+NH4]+ 404.03059 178.5
[M+K]+ 424.95993 162.8
[M+H-H2O]+ 368.99403 163.5
[M+HCOO]- 430.99497 172.6
[M+CH3COO]- 445.01062 216.0
[M+Na-2H]- 406.97144 167.0
[M]+ 385.99622 187.0
[M]- 385.99732 187.0
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

No patent data available for this compound.