CID 452521

4,6-bis(4'-((2''-(dimethylamino)ethyl)thio)phenyl)-5-methylpyrimidine

Structural Information

Molecular Formula
C25H32N4S2
SMILES
CC1=C(N=CN=C1C2=CC=C(C=C2)SCCN(C)C)C3=CC=C(C=C3)SCCN(C)C
InChI
InChI=1S/C25H32N4S2/c1-19-24(20-6-10-22(11-7-20)30-16-14-28(2)3)26-18-27-25(19)21-8-12-23(13-9-21)31-17-15-29(4)5/h6-13,18H,14-17H2,1-5H3
InChIKey
TWJUYELWUWEQNE-UHFFFAOYSA-N
Compound name
2-[4-[6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]-5-methylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

452.20685 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.21413 207.0
[M+Na]+ 475.19607 212.7
[M-H]- 451.19957 215.3
[M+NH4]+ 470.24067 214.8
[M+K]+ 491.17001 205.2
[M+H-H2O]+ 435.20411 195.5
[M+HCOO]- 497.20505 218.6
[M+CH3COO]- 511.22070 243.4
[M+Na-2H]- 473.18152 205.5
[M]+ 452.20630 213.4
[M]- 452.20740 213.4
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.