CID 54764409

Chembl1917144

Structural Information

Molecular Formula
C12H12N4OS2
SMILES
C=CCSC1=NN=C(O1)C2=CC=C(C=C2)NC(=S)N
InChI
InChI=1S/C12H12N4OS2/c1-2-7-19-12-16-15-10(17-12)8-3-5-9(6-4-8)14-11(13)18/h2-6H,1,7H2,(H3,13,14,18)
InChIKey
QPOAUTZSJCILDD-UHFFFAOYSA-N
Compound name
[4-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.04526 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05254 163.3
[M+Na]+ 315.03448 172.3
[M-H]- 291.03798 168.0
[M+NH4]+ 310.07908 176.9
[M+K]+ 331.00842 166.4
[M+H-H2O]+ 275.04252 155.8
[M+HCOO]- 337.04346 176.2
[M+CH3COO]- 351.05911 201.6
[M+Na-2H]- 313.01993 163.3
[M]+ 292.04471 164.8
[M]- 292.04581 164.8
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.