CID 135491441

Chembl3349411

Structural Information

Molecular Formula
C20H29N5O2S
SMILES
CCN(CC)C(=S)N=NC1=C(N(C2=CC=CC=C21)CN3CC(OC(C3)C)C)O
InChI
InChI=1S/C20H29N5O2S/c1-5-24(6-2)20(28)22-21-18-16-9-7-8-10-17(16)25(19(18)26)13-23-11-14(3)27-15(4)12-23/h7-10,14-15,26H,5-6,11-13H2,1-4H3
InChIKey
ZTDLCQVCIHRUIT-UHFFFAOYSA-N
Compound name
3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.2042 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.21148 200.2
[M+Na]+ 426.19342 206.5
[M-H]- 402.19692 208.4
[M+NH4]+ 421.23802 211.5
[M+K]+ 442.16736 203.6
[M+H-H2O]+ 386.20146 190.8
[M+HCOO]- 448.20240 216.4
[M+CH3COO]- 462.21805 235.4
[M+Na-2H]- 424.17887 198.9
[M]+ 403.20365 205.6
[M]- 403.20475 205.6
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.