CID 11515449

Chembl448422

Structural Information

Molecular Formula
C16H18N4O2S
SMILES
COC1=CC=C(C=C1)/C=N/NC(=S)NC2=NC=C(O2)C3CCC3
InChI
InChI=1S/C16H18N4O2S/c1-21-13-7-5-11(6-8-13)9-18-20-16(23)19-15-17-10-14(22-15)12-3-2-4-12/h5-10,12H,2-4H2,1H3,(H2,17,19,20,23)/b18-9+
InChIKey
DDGCIAFSNRBHQK-GIJQJNRQSA-N
Compound name
1-(5-cyclobutyl-1,3-oxazol-2-yl)-3-[(E)-(4-methoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

330.11505 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12233 173.4
[M+Na]+ 353.10427 176.2
[M-H]- 329.10777 182.9
[M+NH4]+ 348.14887 179.7
[M+K]+ 369.07821 177.0
[M+H-H2O]+ 313.11231 157.4
[M+HCOO]- 375.11325 192.5
[M+CH3COO]- 389.12890 216.0
[M+Na-2H]- 351.08972 174.6
[M]+ 330.11450 183.5
[M]- 330.11560 183.5
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.