CID 135491489

Chembl3349410

Structural Information

Molecular Formula
C22H28N8OS
SMILES
CCN(CC)C(=S)N=NC1=C(N(C2=CC=CC=C21)CN3CCN(CC3)C4=NC=CC=N4)O
InChI
InChI=1S/C22H28N8OS/c1-3-28(4-2)22(32)26-25-19-17-8-5-6-9-18(17)30(20(19)31)16-27-12-14-29(15-13-27)21-23-10-7-11-24-21/h5-11,31H,3-4,12-16H2,1-2H3
InChIKey
JQHHKWPVAQCEKD-UHFFFAOYSA-N
Compound name
1,1-diethyl-3-[2-hydroxy-1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]indol-3-yl]iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.2107 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.21798 206.7
[M+Na]+ 475.19992 212.9
[M-H]- 451.20342 213.4
[M+NH4]+ 470.24452 212.5
[M+K]+ 491.17386 206.6
[M+H-H2O]+ 435.20796 194.6
[M+HCOO]- 497.20890 220.6
[M+CH3COO]- 511.22455 213.8
[M+Na-2H]- 473.18537 207.9
[M]+ 452.21015 209.5
[M]- 452.21125 209.5
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.