CID 11638225

Chembl382047

Structural Information

Molecular Formula
C16H18N4OS
SMILES
C/C(=N\NC(=S)NC1=NC=C(O1)C2CCC2)/C3=CC=CC=C3
InChI
InChI=1S/C16H18N4OS/c1-11(12-6-3-2-4-7-12)19-20-16(22)18-15-17-10-14(21-15)13-8-5-9-13/h2-4,6-7,10,13H,5,8-9H2,1H3,(H2,17,18,20,22)/b19-11+
InChIKey
NKAGHDHWTXVLSL-YBFXNURJSA-N
Compound name
1-(5-cyclobutyl-1,3-oxazol-2-yl)-3-[(E)-1-phenylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

314.12012 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12740 172.3
[M+Na]+ 337.10934 174.2
[M-H]- 313.11284 181.5
[M+NH4]+ 332.15394 178.9
[M+K]+ 353.08328 175.0
[M+H-H2O]+ 297.11738 156.3
[M+HCOO]- 359.11832 190.2
[M+CH3COO]- 373.13397 213.6
[M+Na-2H]- 335.09479 172.8
[M]+ 314.11957 180.1
[M]- 314.12067 180.1
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.