CID 912299

Chembl1917126

Structural Information

Molecular Formula
C16H14N4OS2
SMILES
CC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)C3=NNC(=S)O3
InChI
InChI=1S/C16H14N4OS2/c1-10-2-6-12(7-3-10)17-15(22)18-13-8-4-11(5-9-13)14-19-20-16(23)21-14/h2-9H,1H3,(H,20,23)(H2,17,18,22)
InChIKey
PSXSACCGONQJSA-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.0609 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.06818 175.7
[M+Na]+ 365.05012 185.1
[M-H]- 341.05362 182.9
[M+NH4]+ 360.09472 186.9
[M+K]+ 381.02406 177.2
[M+H-H2O]+ 325.05816 168.0
[M+HCOO]- 387.05910 188.2
[M+CH3COO]- 401.07475 185.8
[M+Na-2H]- 363.03557 176.5
[M]+ 342.06035 175.9
[M]- 342.06145 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.