CID 3044439

2-pyrimidinamine, 4-(2-(bis(1-methylethyl)amino)ethoxy)-6-chloro-n-methyl-n-(4-methylphenyl)-5-(methylthio)-, monohydrobromide

Structural Information

Molecular Formula
C21H31ClN4OS
SMILES
CC1=CC=C(C=C1)N(C)C2=NC(=C(C(=N2)Cl)SC)OCCN(C(C)C)C(C)C
InChI
InChI=1S/C21H31ClN4OS/c1-14(2)26(15(3)4)12-13-27-20-18(28-7)19(22)23-21(24-20)25(6)17-10-8-16(5)9-11-17/h8-11,14-15H,12-13H2,1-7H3
InChIKey
LJYYJLRHRHGFRB-UHFFFAOYSA-N
Compound name
4-chloro-6-[2-[di(propan-2-yl)amino]ethoxy]-N-methyl-N-(4-methylphenyl)-5-methylsulfanylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.1907 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.19798 201.0
[M+Na]+ 445.17992 206.6
[M-H]- 421.18342 207.4
[M+NH4]+ 440.22452 211.0
[M+K]+ 461.15386 202.5
[M+H-H2O]+ 405.18796 191.3
[M+HCOO]- 467.18890 211.7
[M+CH3COO]- 481.20455 239.9
[M+Na-2H]- 443.16537 197.5
[M]+ 422.19015 210.7
[M]- 422.19125 210.7
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.