CID 11717009

Chembl207928

Structural Information

Molecular Formula
C15H15ClN4OS
SMILES
C1CC(C1)C2=CN=C(O2)NC(=S)N/N=C/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H15ClN4OS/c16-12-6-4-10(5-7-12)8-18-20-15(22)19-14-17-9-13(21-14)11-2-1-3-11/h4-9,11H,1-3H2,(H2,17,19,20,22)/b18-8+
InChIKey
VXTSGEHBNFTEAF-QGMBQPNBSA-N
Compound name
1-[(E)-(4-chlorophenyl)methylideneamino]-3-(5-cyclobutyl-1,3-oxazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

334.06552 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07280 172.0
[M+Na]+ 357.05474 176.5
[M-H]- 333.05824 181.5
[M+NH4]+ 352.09934 179.3
[M+K]+ 373.02868 175.2
[M+H-H2O]+ 317.06278 157.2
[M+HCOO]- 379.06372 186.9
[M+CH3COO]- 393.07937 214.4
[M+Na-2H]- 355.04019 173.1
[M]+ 334.06497 182.6
[M]- 334.06607 182.6
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.