CID 11508170

Chembl378128

Structural Information

Molecular Formula
C17H20N4OS
SMILES
CC1=CC=C(C=C1)/C(=N/NC(=S)NC2=NC=C(O2)C3CCC3)/C
InChI
InChI=1S/C17H20N4OS/c1-11-6-8-13(9-7-11)12(2)20-21-17(23)19-16-18-10-15(22-16)14-4-3-5-14/h6-10,14H,3-5H2,1-2H3,(H2,18,19,21,23)/b20-12+
InChIKey
SJCGQERBMDRREL-UDWIEESQSA-N
Compound name
1-(5-cyclobutyl-1,3-oxazol-2-yl)-3-[(E)-1-(4-methylphenyl)ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

328.13577 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14305 178.1
[M+Na]+ 351.12499 180.4
[M-H]- 327.12849 187.5
[M+NH4]+ 346.16959 184.5
[M+K]+ 367.09893 180.9
[M+H-H2O]+ 311.13303 162.1
[M+HCOO]- 373.13397 195.6
[M+CH3COO]- 387.14962 217.6
[M+Na-2H]- 349.11044 177.3
[M]+ 328.13522 186.6
[M]- 328.13632 186.6
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.