CID 135491437

Chembl3349415

Structural Information

Molecular Formula
C25H32N6OS
SMILES
CCN(CC)C(=S)N=NC1=C(N(C2=CC=CC=C21)CN3CCN(CC3)CC4=CC=CC=C4)O
InChI
InChI=1S/C25H32N6OS/c1-3-30(4-2)25(33)27-26-23-21-12-8-9-13-22(21)31(24(23)32)19-29-16-14-28(15-17-29)18-20-10-6-5-7-11-20/h5-13,32H,3-4,14-19H2,1-2H3
InChIKey
HYPUTVKBQSUNLI-UHFFFAOYSA-N
Compound name
3-[1-[(4-benzylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.23584 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.24312 212.2
[M+Na]+ 487.22506 216.8
[M-H]- 463.22856 220.8
[M+NH4]+ 482.26966 220.2
[M+K]+ 503.19900 210.7
[M+H-H2O]+ 447.23310 200.5
[M+HCOO]- 509.23404 227.6
[M+CH3COO]- 523.24969 219.4
[M+Na-2H]- 485.21051 211.7
[M]+ 464.23529 215.0
[M]- 464.23639 215.0
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.