CID 147210

117269-54-2

Structural Information

Molecular Formula
C24H30N4S2
SMILES
CN(C)CCSC1=CC=C(C=C1)C2=CC(=NC=N2)C3=CC=C(C=C3)SCCN(C)C
InChI
InChI=1S/C24H30N4S2/c1-27(2)13-15-29-21-9-5-19(6-10-21)23-17-24(26-18-25-23)20-7-11-22(12-8-20)30-16-14-28(3)4/h5-12,17-18H,13-16H2,1-4H3
InChIKey
ZZPCIWYXMUGILU-UHFFFAOYSA-N
Compound name
2-[4-[6-[4-[2-(dimethylamino)ethylsulfanyl]phenyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
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

patents stripe