CID 452521

119184-10-0

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

literature stripe

Patent stripe

patents stripe