CID 135491438

Chembl3349416

Structural Information

Molecular Formula
C24H29FN6OS
SMILES
CCN(CC)C(=S)N=NC1=C(N(C2=CC=CC=C21)CN3CCN(CC3)C4=CC=C(C=C4)F)O
InChI
InChI=1S/C24H29FN6OS/c1-3-29(4-2)24(33)27-26-22-20-7-5-6-8-21(20)31(23(22)32)17-28-13-15-30(16-14-28)19-11-9-18(25)10-12-19/h5-12,32H,3-4,13-17H2,1-2H3
InChIKey
YALJLUUBDGCJFQ-UHFFFAOYSA-N
Compound name
1,1-diethyl-3-[1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.21075 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.21803 212.0
[M+Na]+ 491.19997 217.9
[M-H]- 467.20347 219.7
[M+NH4]+ 486.24457 220.0
[M+K]+ 507.17391 211.4
[M+H-H2O]+ 451.20801 199.7
[M+HCOO]- 513.20895 226.6
[M+CH3COO]- 527.22460 219.3
[M+Na-2H]- 489.18542 210.6
[M]+ 468.21020 213.9
[M]- 468.21130 213.9
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.