CID 11500626

Chembl207927

Structural Information

Molecular Formula
C16H18N4OS
SMILES
CC1=CC=C(C=C1)/C=N/NC(=S)NC2=NC=C(O2)C3CCC3
InChI
InChI=1S/C16H18N4OS/c1-11-5-7-12(8-6-11)9-18-20-16(22)19-15-17-10-14(21-15)13-3-2-4-13/h5-10,13H,2-4H2,1H3,(H2,17,19,20,22)/b18-9+
InChIKey
MOSYXECVTWBFPA-GIJQJNRQSA-N
Compound name
1-(5-cyclobutyl-1,3-oxazol-2-yl)-3-[(E)-(4-methylphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

314.12012 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12740 171.1
[M+Na]+ 337.10934 174.3
[M-H]- 313.11284 180.6
[M+NH4]+ 332.15394 178.2
[M+K]+ 353.08328 174.4
[M+H-H2O]+ 297.11738 155.3
[M+HCOO]- 359.11832 190.1
[M+CH3COO]- 373.13397 213.9
[M+Na-2H]- 335.09479 172.0
[M]+ 314.11957 179.9
[M]- 314.12067 179.9
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.