CID 11617428

Chembl207691

Structural Information

Molecular Formula
C16H17N5O3S
SMILES
C/C(=N\NC(=S)NC1=NC=C(O1)C2CCC2)/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H17N5O3S/c1-10(11-5-7-13(8-6-11)21(22)23)19-20-16(25)18-15-17-9-14(24-15)12-3-2-4-12/h5-9,12H,2-4H2,1H3,(H2,17,18,20,25)/b19-10+
InChIKey
JRDJNTTVGCZFTN-VXLYETTFSA-N
Compound name
1-(5-cyclobutyl-1,3-oxazol-2-yl)-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

359.10522 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11250 179.9
[M+Na]+ 382.09444 179.2
[M-H]- 358.09794 188.7
[M+NH4]+ 377.13904 183.2
[M+K]+ 398.06838 176.6
[M+H-H2O]+ 342.10248 166.9
[M+HCOO]- 404.10342 198.0
[M+CH3COO]- 418.11907 215.8
[M+Na-2H]- 380.07989 181.9
[M]+ 359.10467 185.4
[M]- 359.10577 185.4
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.