CID 9579464

127142-03-4

Structural Information

Molecular Formula
C16H25N7OS2
SMILES
C/C(=N\NC(=S)NNC(=S)NCCCN1CCOCC1)/C2=CC=CC=N2
InChI
InChI=1S/C16H25N7OS2/c1-13(14-5-2-3-6-17-14)19-21-16(26)22-20-15(25)18-7-4-8-23-9-11-24-12-10-23/h2-3,5-6H,4,7-12H2,1H3,(H2,18,20,25)(H2,21,22,26)/b19-13+
InChIKey
CGLSZRRCBCJYEA-CPNJWEJPSA-N
Compound name
1-(3-morpholin-4-ylpropyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.1562 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.16348 186.7
[M+Na]+ 418.14542 186.5
[M-H]- 394.14892 189.8
[M+NH4]+ 413.19002 193.0
[M+K]+ 434.11936 181.4
[M+H-H2O]+ 378.15346 176.2
[M+HCOO]- 440.15440 196.2
[M+CH3COO]- 454.17005 228.4
[M+Na-2H]- 416.13087 189.2
[M]+ 395.15565 182.1
[M]- 395.15675 182.1
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.