CID 135411095

Chembl208043

Structural Information

Molecular Formula
C16H18N4O2S
SMILES
C/C(=N\NC(=S)NC1=NC=C(O1)C2CCC2)/C3=CC=C(C=C3)O
InChI
InChI=1S/C16H18N4O2S/c1-10(11-5-7-13(21)8-6-11)19-20-16(23)18-15-17-9-14(22-15)12-3-2-4-12/h5-9,12,21H,2-4H2,1H3,(H2,17,18,20,23)/b19-10+
InChIKey
JHZCTCLCAJCHJZ-VXLYETTFSA-N
Compound name
1-(5-cyclobutyl-1,3-oxazol-2-yl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

330.11505 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12233 176.6
[M+Na]+ 353.10427 178.4
[M-H]- 329.10777 184.7
[M+NH4]+ 348.14887 181.9
[M+K]+ 369.07821 179.0
[M+H-H2O]+ 313.11231 160.7
[M+HCOO]- 375.11325 193.1
[M+CH3COO]- 389.12890 214.6
[M+Na-2H]- 351.08972 176.1
[M]+ 330.11450 184.3
[M]- 330.11560 184.3
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.