CID 135411093

Chembl382578

Structural Information

Molecular Formula
C16H18N4O3S
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=S)NC2=NC=C(O2)C3CCC3)O
InChI
InChI=1S/C16H18N4O3S/c1-22-13-7-10(5-6-12(13)21)8-18-20-16(24)19-15-17-9-14(23-15)11-3-2-4-11/h5-9,11,21H,2-4H2,1H3,(H2,17,19,20,24)/b18-8+
InChIKey
DAWYZAIHMZNQSI-QGMBQPNBSA-N
Compound name
1-(5-cyclobutyl-1,3-oxazol-2-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

346.10995 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11723 177.6
[M+Na]+ 369.09917 180.2
[M-H]- 345.10267 185.9
[M+NH4]+ 364.14377 182.5
[M+K]+ 385.07311 180.8
[M+H-H2O]+ 329.10721 161.7
[M+HCOO]- 391.10815 195.3
[M+CH3COO]- 405.12380 217.2
[M+Na-2H]- 367.08462 177.8
[M]+ 346.10940 187.6
[M]- 346.11050 187.6
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.