CID 3044429

2-pyrimidinamine, 4,6-bis(3-(dimethylamino)propoxy)-n-methyl-5-(methylthio)-n-phenyl-, dihydrobromide

Structural Information

Molecular Formula
C22H35N5O2S
SMILES
CN(C)CCCOC1=C(C(=NC(=N1)N(C)C2=CC=CC=C2)OCCCN(C)C)SC
InChI
InChI=1S/C22H35N5O2S/c1-25(2)14-10-16-28-20-19(30-6)21(29-17-11-15-26(3)4)24-22(23-20)27(5)18-12-8-7-9-13-18/h7-9,12-13H,10-11,14-17H2,1-6H3
InChIKey
VJBNOWARAIPNMA-UHFFFAOYSA-N
Compound name
4,6-bis[3-(dimethylamino)propoxy]-N-methyl-5-methylsulfanyl-N-phenylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.25116 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.25844 207.9
[M+Na]+ 456.24038 211.1
[M-H]- 432.24388 214.9
[M+NH4]+ 451.28498 216.3
[M+K]+ 472.21432 209.1
[M+H-H2O]+ 416.24842 195.7
[M+HCOO]- 478.24936 226.4
[M+CH3COO]- 492.26501 246.7
[M+Na-2H]- 454.22583 207.1
[M]+ 433.25061 218.2
[M]- 433.25171 218.2
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

No patent data available for this compound.