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]+ 360.112496 179.9
[M+Na]+ 382.094438 179.2
[M-H]- 358.097944 188.7
[M+NH4]+ 377.139043 183.2
[M+K]+ 398.068378 176.6
[M+H-H2O]+ 342.102480 166.9
[M+HCOO]- 404.103421 198.0
[M+CH3COO]- 418.119071 215.8
[M+Na-2H]- 380.079886 181.9
[M]+ 359.10467142 185.4
[M]- 359.10576858 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.