CID 11681724

Chembl210313

Structural Information

Molecular Formula
C15H15N5O3S
SMILES
C1CC(C1)C2=CN=C(O2)NC(=S)N/N=C/C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H15N5O3S/c21-20(22)12-6-1-3-10(7-12)8-17-19-15(24)18-14-16-9-13(23-14)11-4-2-5-11/h1,3,6-9,11H,2,4-5H2,(H2,16,18,19,24)/b17-8+
InChIKey
APQZPUSUGNZVSK-CAOOACKPSA-N
Compound name
1-(5-cyclobutyl-1,3-oxazol-2-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

345.08957 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.09685 173.2
[M+Na]+ 368.07879 173.4
[M-H]- 344.08229 182.2
[M+NH4]+ 363.12339 177.2
[M+K]+ 384.05273 170.4
[M+H-H2O]+ 328.08683 160.4
[M+HCOO]- 390.08777 192.8
[M+CH3COO]- 404.10342 212.2
[M+Na-2H]- 366.06424 176.9
[M]+ 345.08902 179.1
[M]- 345.09012 179.1
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.