CID 49767924

1,2-ethanediamine, n'-[4-[3-[[2-(dimethylamino)ethyl]thio]phenyl]-6-(2-thienyl)-2-pyrimidinyl]-n,n-dimethyl-

Structural Information

Molecular Formula
C22H29N5S2
SMILES
CN(C)CCNC1=NC(=CC(=N1)C2=CC=CS2)C3=CC(=CC=C3)SCCN(C)C
InChI
InChI=1S/C22H29N5S2/c1-26(2)11-10-23-22-24-19(16-20(25-22)21-9-6-13-29-21)17-7-5-8-18(15-17)28-14-12-27(3)4/h5-9,13,15-16H,10-12,14H2,1-4H3,(H,23,24,25)
InChIKey
JMDFRUVSIXKDRO-UHFFFAOYSA-N
Compound name
N-[4-[3-[2-(dimethylamino)ethylsulfanyl]phenyl]-6-thiophen-2-ylpyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.18643 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.19371 199.2
[M+Na]+ 450.17565 205.1
[M-H]- 426.17915 208.4
[M+NH4]+ 445.22025 209.7
[M+K]+ 466.14959 198.7
[M+H-H2O]+ 410.18369 188.9
[M+HCOO]- 472.18463 213.9
[M+CH3COO]- 486.20028 238.5
[M+Na-2H]- 448.16110 198.2
[M]+ 427.18588 205.1
[M]- 427.18698 205.1
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.