CID 148145

2,4-bis(3'((2''-(dimethylamino)ethyl)thio)phenyl)pyrimidine

Structural Information

Molecular Formula
C24H30N4S2
SMILES
CN(C)CCSC1=CC=CC(=C1)C2=NC(=NC=C2)C3=CC(=CC=C3)SCCN(C)C
InChI
InChI=1S/C24H30N4S2/c1-27(2)13-15-29-21-9-5-7-19(17-21)23-11-12-25-24(26-23)20-8-6-10-22(18-20)30-16-14-28(3)4/h5-12,17-18H,13-16H2,1-4H3
InChIKey
SPBXJBKYCFMHEP-UHFFFAOYSA-N
Compound name
2-[3-[2-[3-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.1912 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.19848 202.4
[M+Na]+ 461.18042 207.9
[M-H]- 437.18392 210.6
[M+NH4]+ 456.22502 210.6
[M+K]+ 477.15436 200.5
[M+H-H2O]+ 421.18846 191.0
[M+HCOO]- 483.18940 214.4
[M+CH3COO]- 497.20505 239.4
[M+Na-2H]- 459.16587 202.1
[M]+ 438.19065 208.2
[M]- 438.19175 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.